56460554
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255
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11.2619
4.6783
8.2619
4.6783
13.2619
6.2619
6.7619
6.7619
7.7619
7.7619
5.2619
9.2619
3.732
3.732
9.7619
9.7619
10.7619
10.7619
2.866
2.866
11.2619
2
2
12.2619
5.9519
6.8695
6.1793
6.1793
6.8695
8.3445
7.6542
7.6542
8.3445
9.4519
9.4519
11.0719
2.866
2.866
1.4631
1.4631
-1.366
1.1708
0.366
-0.4387
0.366
0.366
1.232
-0.5
1.232
-0.5
0.366
0.366
0.866
-0.134
-0.5
1.232
-0.5
1.232
1.366
-0.634
0.366
0.866
-0.134
0.366
0.903
1.8426
1.4441
-0.7121
-1.1106
1.4441
1.8426
-1.1106
-0.7121
-1.0369
1.769
1.769
1.986
-1.254
1.176
-0.444
8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
484
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B00004400000000000000000000000001600000003C608000000000005801F400001C06000000000D0AC15E2430C1B3081008B40724624400A3F0A0610F3848983C38669808A0A2E19391842008608000E8C80F1080000E08000000020101001000000004020200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(1,3-benzothiazol-2-yl)-1-piperidyl]-2-chloro-benzonitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(1,3-benzothiazol-2-yl)-1-piperidinyl]-2-chlorobenzonitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-chlorobenzonitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-chloranyl-benzenecarbonitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(1,3-benzothiazol-2-yl)piperidino]-2-chloro-benzonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H16ClN3S/c20-16-11-15(6-5-14(16)12-21)23-9-7-13(8-10-23)19-22-17-3-1-2-4-18(17)24-19/h1-6,11,13H,7-10H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
VTYRUULMZUTNPM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
353.075346
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H16ClN3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
353.86844
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CN(CCC1C2=NC3=CC=CC=C3S2)C4=CC(=C(C=C4)C#N)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CN(CCC1C2=NC3=CC=CC=C3S2)C4=CC(=C(C=C4)C#N)Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
68.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
353.075346
24
0
0
0
0
0
0
0
1
1