174223
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6
6
6
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31
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255
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3.732
5.5443
3.732
2.732
4.732
5.5443
10.1279
3.732
4.5981
4.5981
2.866
6.1279
3.732
2.866
7.1279
2
7.6279
7.6279
8.6279
8.6279
9.1279
3.732
2.3291
2.31
1.4631
1.69
7.3179
7.3179
8.9379
8.9379
3.1951
10.4379
10.4379
0.845
-0.3503
1.845
0.845
0.845
-1.9597
-1.155
-0.155
-0.655
-1.655
-0.655
-1.155
-2.155
-1.655
-1.155
-0.155
-2.021
-0.289
-2.021
-0.289
-1.155
-2.775
-1.965
0.3819
0.155
-0.6919
-2.558
0.248
-2.558
0.248
2.155
-1.6919
-0.6181
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
6
6
8
8
9
10
11
13
15
15
17
18
19
20
9
12
10
12
9
11
10
13
14
14
17
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20
21
21
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
471
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C073300060000000000000000000000000016000000030600000000000005801F400001C04100800000C08815E0032C1B248108AA40324624470C3F0E0610A380898343064980820A2E0919184200C609000E8C8071080000E08000080200403001000010040080600000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KGZUHYIHYBDNLC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
320.028934
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C14H12N2O3S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
320.38668
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N)S(=O)(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N)S(=O)(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
130
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
320.028934
21
0
0
0
0
0
0
0
1
3