384660
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255
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6.2619
4.6783
8.7506
6.2619
6.2619
4.6783
7.3568
7.2619
5.2619
7.7619
3.732
3.732
8.9598
8.0938
2.866
2.866
9.8258
8.0938
2
2
9.8258
8.9598
7.8445
7.1542
2.866
2.866
10.3628
7.5568
1.4631
1.4631
10.3628
8.9598
1.4704
2.2752
0.5014
0.4704
2.4704
0.6657
-0.3034
1.4704
1.4704
0.6044
1.9704
0.9704
-0.4704
-0.9704
2.4704
0.4704
-0.9704
-1.9704
1.9704
0.9704
-1.9704
-2.4704
1.6825
2.081
3.0904
-0.1496
-0.6604
-2.2804
2.2804
0.6604
-2.2804
-3.0904
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
3
3
6
6
7
7
11
11
12
13
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15
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21
9
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
507
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C0733000600000000000000000000000000162C0000030600000000000005801FE00001C04000000000808855600B0C1B208100AA40124624470CBF1A0610A3848983C3064980820A2E09191842008608000E8C8071000000000000000000001000000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-ylsulfonylmethyl)-1,3-benzothiazole
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-ylsulfonylmethyl)-1,3-benzothiazole
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-ylsulfonylmethyl)-1,3-benzothiazole
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-ylsulfonylmethyl)-1,3-benzothiazole
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-ylsulfonylmethyl)-1,3-benzothiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H10N2O2S3/c18-22(19,15-17-11-6-2-4-8-13(11)21-15)9-14-16-10-5-1-3-7-12(10)20-14/h1-8H,9H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
IEDDNQACSVMKHL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
345.990441
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H10N2O2S3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
346.4471
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)N=C(S2)CS(=O)(=O)C3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)N=C(S2)CS(=O)(=O)C3=NC4=CC=CC=C4S3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
125
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
345.990441
22
0
0
0
0
0
0
0
1
1