52643219
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14
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33
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28
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5
255
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6.9164
6
6.9164
9.5
2
8.5
5.5
7
4.5
5.9702
5.9702
7.5
7.5
9
8.5
9
7.5
8.5
5.1042
5.1042
4
4
4.2381
4.2381
3
3
2.5
9
2.5
5.3923
6.0826
7.19
9.62
9.62
7.19
8.81
5.1042
5.1042
4.31
4.31
3.7012
3.7012
2.69
1.88
2.1038
-1.299
0.4943
3.0311
0.433
-0.433
-2.1651
-1.299
-2.1651
1.799
0.799
-0.433
1.299
0.433
1.299
-1.299
-2.1651
-2.1651
2.299
0.299
-1.299
-3.0311
1.799
0.799
-1.299
-3.0311
-2.1651
2.1651
-0.433
-2.7756
-2.3771
0.1039
0.433
-1.299
-2.702
-2.702
2.919
-0.321
-0.7621
-3.568
2.109
0.489
-3.568
-2.1651
8
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8
1
1
3
3
6
6
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16
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26
10
13
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12
16
12
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11
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20
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18
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24
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27
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
689
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07B20004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0230C7B2081408B40724624400A3F8A0612A3848983C366C980CA6A2E4B19B863828E4C011E8E80F90C0700E00000300000001000000060000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]phenoxy]methyl]benzonitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]phenoxy]methyl]benzenecarbonitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[[3-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]phenoxy]methyl]benzonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C24H15N3OS/c25-14-18-6-3-7-19(11-18)16-28-21-8-4-5-17(13-21)12-20(15-26)24-27-22-9-1-2-10-23(22)29-24/h1-13H,16H2/b20-12-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CPPQJGKOADYQPT-NDENLUEZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
393.093583
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C24H15N3OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
393.4604
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC(=CC=C3)OCC4=CC=CC(=C4)C#N)C#N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)N=C(S2)/C(=C\C3=CC(=CC=C3)OCC4=CC=CC(=C4)C#N)/C#N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
97.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
393.093583
29
0
0
0
1
1
0
0
1
1