24415312
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16
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36
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255
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13.7619
4.6783
10.7619
9.7619
12.7619
4.6783
12.7619
7.2619
7.7619
9.7619
9.2619
8.2619
8.2619
3.732
3.732
6.7619
9.2619
5.2619
6.2619
11.2619
2.866
2.866
12.2619
2
2
13.7619
14.2619
14.2619
15.2619
15.2619
6.7619
9.2619
15.7619
7.9519
7.9519
6.4519
9.5719
11.3695
10.6793
2.866
2.866
1.4631
1.4631
12.4519
13.9519
15.5719
15.5719
8.7249
8.9519
9.7988
16.3819
0
1.6708
0
-1.732
0
0.0613
1.732
2.5981
0
0
-0.866
-0.866
0.866
1.366
0.366
0
0.866
0.866
0.866
0.866
1.866
-0.134
0.866
1.366
0.366
1.732
0.866
2.5981
0.866
2.5981
1.732
-2.5981
1.732
-1.403
1.403
-0.5369
1.403
1.4766
1.0781
2.486
-0.754
1.676
0.056
2.269
3.135
0.3291
3.135
-2.2881
-3.135
-2.9081
1.732
8
8
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8
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8
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8
8
8
8
8
2
2
6
6
9
9
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21
22
24
26
26
27
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30
14
18
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12
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33
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
756
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B30004400000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408BC0725725402A3F8A0612F3848983C76EE980FA6A2E5B39FC7382AE4D411FAE80790C0100E20000100000041104000020000008220000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]-N-(2-chlorophenyl)acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-methoxy-phenoxy]-N-(2-chlorophenyl)ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]-N-(2-chlorophenyl)acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C25H18ClN3O3S/c1-31-22-13-16(12-17(14-27)25-29-20-8-4-5-9-23(20)33-25)10-11-21(22)32-15-24(30)28-19-7-3-2-6-18(19)26/h2-13H,15H2,1H3,(H,28,30)/b17-12+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
OPGXANVADFMWHG-SFQUDFHCSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
475.07574
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C25H18ClN3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
475.94672
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=CC(=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
113
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
475.07574
33
0
0
0
1
1
0
0
1
3