RAHMADIANISLAMIATI_A_08061381722079

S O-

N+

N O
Nitrobenzothiazole

Senyawa No. 45

NO2

H3C
N

NH2

S
O2N

H
5-methyl-4,6-dinitrobenzo[d]thiazol-2-amine

5-methyl-4,6-dinitrobenzo[d]thiazol-2-amine
Chemical Formula: C8H6N4O4S
Exact Mass: 254,01
Molecular Weight: 254,22
m/z: 254.01 (100.0%), 255.01 (8.7%), 256.01 (4.5%), 255.01 (1.5%)
Elemental Analysis: C, 37.80; H, 2.38; N, 22.04; O, 25.17; S, 12.61
Boiling Point:
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P:
MR:
Henry's Law: 0,53
Heat of Form:
tPSA: 142
CLogP: 1.8041
CMR: 6.0301
LogS: -2.859
pKa: N/A
ChemNMR 1H Estimation
-
O O
+
N

2.43
H3 C
N

NH2 7.09
-
O
S
N+

O H
9.12

Estimation quality is indicated by color: good, medium, rough

10 8 6 4 2 0
PPM
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):

Node Shift Base + Inc. Comment (ppm rel. to TMS)

NH2 7,09 1,50 amine

5,40 1 -1:C*N*C*C*S*1
0,19 general corrections
CH3 2,43 0,86 methyl
1,40 1 alpha -1:C*C*C*C*C*C*1
0,17 general corrections
H 9,12 8,12 benzothiazole
0,39 1 -N(=O)=O from 1-benzene
0,93 1 -N(=O)=O from 1-benzene
-0,05 1 -C from 1-benzene
-0,27 general corrections

1H NMR Coupling Constant Prediction

shift atom index coupling partner. constant and vector

7,09 10
2,43 11
9,12 12

ChemNMR 13C Estimation

-
O O
+
N

15.1 143.6
H3C
150.9 N
124.5
NH2
166.3
- 147.3
O
123.3 S
N+ 125.1

O H

Estimation quality is indicated by color: good, medium, rough

 180 160 140 120 100 80 60 40 20 0
PPM

Protocol of the C-13 NMR Prediction: (Lib=S)

Node Shift Base + Inc. Comment (ppm rel. to TMS)

C 166,3 155,5 benzothiazole

19,0 1 -N from 2-thiazole
-8,2 general corrections
C 123,3 133,2 benzothiazole
-10,6 1 -N from 2-thiazole
0,9 1 -N(=O)=O from 1-benzene
0,9 1 -N(=O)=O from 1-benzene
-3,0 1 -C from 1-benzene
1,9 general corrections
C 150,9 152,6 benzothiazole
-4,5 1 -N from 2-thiazole
-4,9 1 -N(=O)=O from 1-benzene
6,1 1 -N(=O)=O from 1-benzene
-0,1 1 -C from 1-benzene
1,7 general corrections
C 143,6 122,1 benzothiazole
19,9 1 -N(=O)=O from 1-benzene
0,9 1 -N(=O)=O from 1-benzene
0,7 1 -C from 1-benzene
C 147,3 125,8 benzothiazole
0,9 1 -N(=O)=O from 1-benzene
19,9 1 -N(=O)=O from 1-benzene
0,7 1 -C from 1-benzene
CH 125,1 122,7 benzothiazole
6,1 1 -N(=O)=O from 1-benzene
-4,9 1 -N(=O)=O from 1-benzene
-0,1 1 -C from 1-benzene
1,3 general corrections
C 124,5 125,1 benzothiazole
-4,9 1 -N(=O)=O from 1-benzene
-4,9 1 -N(=O)=O from 1-benzene
9,2 1 -C from 1-benzene
CH3 15,1 -2,3 aliphatic
24,3 1 alpha -1:C*C*C*C*C*C*1
-9,2 2 gamma -N(=O)=O
0,0 1 delta -N
2,3 general corrections
 Stereochemistry
C (8) –N (9) : (Z)

Senyawa No. 49

F N

NH2

S
O2N

H
4-(5-fluoro-6-nitrobenzo[d]thiazol-2-yl)aniline
 4-(5-fluoro-6-nitrobenzo[d]thiazol-2-yl)aniline
Chemical Formula: C13H8FN3O2S
Exact Mass: 289,03
Molecular Weight: 289,28
m/z: 289.03 (100.0%), 290.04 (14.1%), 291.03 (4.5%), 290.03 (1.1%)
Elemental Analysis: C, 53.98; H, 2.79; F, 6.57; N, 14.53; O, 11.06; S, 11.08
Boiling Point:
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P:
MR:
Henry's Law: 0,68
Heat of Form:
tPSA: 90.19
CLogP: 2.84365
CMR: 7.4815
LogS: -4.225
pKa: N/A

ChemNMR 1H Estimation

8.20
H
F

N+
N 7.74
-
O 6.58

H
8.76
S
NH2 5.24

7.74
6.58

Estimation quality is indicated by color: good, medium, rough

9 8 7 6 5 4 3 2 1 0
PPM
Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):

Node Shift Base + Inc. Comment (ppm rel. to TMS)

NH2 5,24 1,50 amine

3,50 1 -1:C*C*C*C*C*C*1
0,24 general corrections
CH 6,58 7,26 1-benzene
-0,60 1 -N
0,19 1 -C*R
-0,27 general corrections
CH 7,74 7,26 1-benzene
-0,15 1 -N
0,34 1 -C*R
0,29 general corrections
CH 6,58 7,26 1-benzene
-0,60 1 -N
0,19 1 -C*R
-0,27 general corrections
CH 7,74 7,26 1-benzene
-0,15 1 -N
0,34 1 -C*R
0,29 general corrections
H 8,76 8,12 benzothiazole
-0,02 1 -F from 1-benzene
0,93 1 -N(=O)=O from 1-benzene
-0,27 general corrections
H 8,20 8,23 benzothiazole
-0,29 1 -F from 1-benzene
0,26 1 -N(=O)=O from 1-benzene

1H NMR Coupling Constant Prediction

shift atom index coupling partner. constant and vector

5,24 19
6,58 15
14 7,5 H-C*C-H
17 1,5 H-C*C*C-H
7,74 14
15 7,5 H-C*C-H
18 1,5 H-C*C*C-H
6,58 17
18 7,5 H-C*C-H
15 1,5 H-C*C*C-H
7,74 18
17 7,5 H-C*C-H
14 1,5 H-C*C*C-H
8,76 13
11 5,0 H-C*C*C-F
8,20 12
11 8,0 H-C*C-F

ChemNMR 13C Estimation

 H
F
153.8

O 110.0
132.7
N+ 162.1

120.7 N 129.6
-
O 132.3
115.1

121.0
H
S 169.0 145.6
NH2
129.6
115.1

Estimation quality is indicated by color: good, medium, rough

180 160 140 120 100 80 60 40 20 0

PPM
Protocol of the C-13 NMR Prediction: (Lib=S)

Node Shift Base + Inc. Comment (ppm rel. to TMS)

C 169,0 155,5 benzothiazole

15,9 1 -1:C*C*C*C*C*C*1 from 2-thiazole
-2,4 general corrections
C 132,3 133,2 benzothiazole
0,7 1 -1:C*C*C*C*C*C*1 from 2-thiazole
-4,4 1 -F from 1-benzene
0,9 1 -N(=O)=O from 1-benzene
1,9 general corrections
C 162,1 152,6 benzothiazole
0,9 1 -1:C*C*C*C*C*C*1 from 2-thiazole
1,6 1 -F from 1-benzene
6,1 1 -N(=O)=O from 1-benzene
0,9 general corrections
C 153,8 125,1 benzothiazole
33,6 1 -F from 1-benzene
-4,9 1 -N(=O)=O from 1-benzene
C 132,7 125,8 benzothiazole
-13,0 1 -F from 1-benzene
19,9 1 -N(=O)=O from 1-benzene
C 145,6 128,5 1-benzene
18,2 1 -N
0,0 1 -C*R
-1,1 general corrections
C 121,0 128,5 1-benzene
-10,0 1 -N
8,0 1 -C*R
-5,5 general corrections
CH 120,7 122,7 benzothiazole
1,6 1 -F from 1-benzene
-4,9 1 -N(=O)=O from 1-benzene
1,3 general corrections
CH 110,0 122,1 benzothiazole
-13,0 1 -F from 1-benzene
0,9 1 -N(=O)=O from 1-benzene
CH 115,1 128,5 1-benzene
-13,4 1 -N
0,5 1 -C*R
-0,5 general corrections
CH 129,6 128,5 1-benzene
0,8 1 -N
-1,5 1 -C*R
1,8 general corrections
CH 115,1 128,5 1-benzene
-13,4 1 -N
0,5 1 -C*R
-0,5 general corrections
CH 129,6 128,5 1-benzene
0,8 1 -N
-1,5 1 -C*R
1,8 general corrections
Stereochemistry
C (8) –N (9) : (Z)