25333527
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2
5.5443
13.6279
11.6279
5.5443
8.1279
12.1279
12.1279
13.1279
13.1279
10.6279
10.1279
10.1279
8.6279
9.1279
9.1279
7.6279
7.1279
6.1279
4.5981
4.5981
3.732
3.732
2.866
2.866
7.6279
11.5453
12.2356
12.2356
11.5453
13.0202
13.7105
13.7105
13.0202
10.4379
10.4379
8.8179
8.8179
7.3179
3.732
3.732
2.3291
1
-0.8047
-0.866
-0.866
0.8047
1.732
0
-1.732
0
-1.732
-0.866
0
-1.732
-0.866
0
-1.732
-0.866
0
0
0.5
-0.5
1
-1
0.5
-0.5
0.866
-1.9441
-2.3426
0.6106
0.2121
-2.3426
-1.9441
0.2121
0.6106
0.5369
-2.269
0.5369
-2.269
-1.403
1.62
-1.62
-0.81
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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
563
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B20004400000000000000000000000001600000003C608000000000005801F400001E06000000000C0AE1DE2630C1B3081408B40724624400A3F0A0610F3848983C3866980AA0A2E19391872008608000F8C8071080000E08020000020001001004000004000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-morpholinophenyl)prop-2-enenitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-[4-(4-morpholinyl)phenyl]-2-propenenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-(5-chloranyl-1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-morpholinophenyl)acrylonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H16ClN3OS/c21-16-3-6-19-18(12-16)23-20(26-19)15(13-22)11-14-1-4-17(5-2-14)24-7-9-25-10-8-24/h1-6,11-12H,7-10H2/b15-11+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KDCBNNPJOXAGPS-RVDMUPIBSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
381.070261
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H16ClN3OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
381.87854
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COCCN1C2=CC=C(C=C2)C=C(C#N)C3=NC4=C(S3)C=CC(=C4)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COCCN1C2=CC=C(C=C2)/C=C(\C#N)/C3=NC4=C(S3)C=CC(=C4)Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
77.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
381.070261
26
0
0
0
1
1
0
0
1
1