54.

Stereochemistry

C(8)-N(9): (Z)
56.
OCH3

O2N
N

CN

S
NO2

OCH3

4,7-dimethoxy-5,6-dinitrobenzo[d]thiazole-2-carbonitrile
Boiling Point:
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P:
MR:
Henry's Law: 0,53
Heat of Form:
tPSA: 158.23
CLogP: 1.32055
CMR: 6.9091
LogS: -2.636
pKa: N/A
ChemNMR 1H Estimation

3.83

O O

N+
N
-
O
N
-
O
S
N+

O O
3.83
4,7-dimethoxy-5,6-dinitrobenzo[d]thiazole-2-carbonitrile
Boiling Point:
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P:
MR:
Henry's Law: 0,53
Heat of Form:
tPSA: 158.23
CLogP: 1.32055
CMR: 6.9091
LogS: -2.636
pKa: N/A

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

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)

CH3 3,83 0,86 methyl

2,87 1 alpha -O-1:C*C*C*C*C*C*1
0,10 general corrections
CH3 3,83 0,86 methyl
2,87 1 alpha -O-1:C*C*C*C*C*C*1
0,10 general corrections

1H NMR Coupling Constant Prediction

shift atom index coupling partner. constant and vector

3,83 21
3,83 16
ChemNMR 13C Estimation

65.3

O O

141.6
N+
154.8 N
-
O 125.9
N
136.7 113.3
- 126.6
O
128.7 S
N+ 142.2

O O
54.4
4,7-dimethoxy-5,6-dinitrobenzo[d]thiazole-2-carbonitrile
Boiling Point:
Melting Point:
Critical Temp:
Critical Pres:
Critical Vol:
Gibbs Energy:
Log P:
MR:
Henry's Law: 0,53
Heat of Form:
tPSA: 158.23
CLogP: 1.32055
CMR: 6.9091
LogS: -2.636
pKa: N/A

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

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 136,7 155,5 benzothiazole

? 1 unknown substituent(s) from 2-thiazole
-18,8 general corrections
C 128,7 133,2 benzothiazole
? 1 unknown substituent(s) from 2-thiazole
-14,4 1 -O-C from 1-benzene
1,0 1 -O-C from 1-benzene
0,9 1 -N(=O)=O from 1-benzene
6,1 1 -N(=O)=O from 1-benzene
1,9 general corrections
C 154,8 152,6 benzothiazole
? 1 unknown substituent(s) from 2-thiazole
1,0 1 -O-C from 1-benzene
-14,4 1 -O-C from 1-benzene
6,1 1 -N(=O)=O from 1-benzene
0,9 1 -N(=O)=O from 1-benzene
8,6 general corrections
C 142,2 122,7 benzothiazole
33,5 1 -O-C from 1-benzene
-7,7 1 -O-C from 1-benzene
-4,9 1 -N(=O)=O from 1-benzene
0,9 1 -N(=O)=O from 1-benzene
-2,3 general corrections
C 141,6 122,1 benzothiazole
-7,7 1 -O-C from 1-benzene
33,5 1 -O-C from 1-benzene
0,9 1 -N(=O)=O from 1-benzene
-4,9 1 -N(=O)=O from 1-benzene
-2,3 general corrections
C 126,6 125,8 benzothiazole
-14,4 1 -O-C from 1-benzene
1,0 1 -O-C from 1-benzene
19,9 1 -N(=O)=O from 1-benzene
-4,9 1 -N(=O)=O from 1-benzene
-0,8 general corrections
C 125,9 125,1 benzothiazole
1,0 1 -O-C from 1-benzene
-14,4 1 -O-C from 1-benzene
-4,9 1 -N(=O)=O from 1-benzene
19,9 1 -N(=O)=O from 1-benzene
-0,8 general corrections
CH3 54,4 -2,3 aliphatic
49,0 1 alpha -O
9,3 1 beta -1:C*C*C*C*C*C*1
-1,0 1 delta -N(=O)=O
-0,4 1 delta -S
-0,2 general corrections
CH3 65,3 -2,3 aliphatic
49,0 1 alpha -O
9,3 1 beta -1:C*C*C*C*C*C*1
-1,0 1 delta -N(=O)=O
0,0 1 delta -N
10,3 general corrections
C 113,3 117,7 1-nitrile
? 1 unknown substituent(s)
-4,4 general corrections
Stereochemistry

C(8)-N(9): (Z)