7966802
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4.6783
9.7619
10.7619
4.6783
7.2619
13.2619
7.7619
3.732
3.732
5.2619
8.2619
6.7619
9.2619
6.2619
9.7619
8.2619
9.2619
2.866
2.866
2
2
6.7619
11.2619
9.2619
12.2619
7.9519
6.4519
7.9519
9.5719
2.866
2.866
1.4631
1.4631
11.3695
10.6793
8.7249
8.9519
9.7988
1.6708
-1.732
0
0.0613
2.5981
0.866
0
1.366
0.366
0.866
-0.866
0
-0.866
0.866
0
0.866
0.866
1.866
-0.134
1.366
0.366
1.732
0.866
-2.5981
0.866
-1.403
-0.5369
1.403
1.403
2.486
-0.754
1.676
0.056
1.4766
1.0781
-2.2881
-3.135
-2.9081
8
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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
590
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000008200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxy-phenyl]prop-2-enenitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-propenenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxy-phenyl]prop-2-enenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxy-phenyl]acrylonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H13N3O2S/c1-23-17-11-13(6-7-16(17)24-9-8-20)10-14(12-21)19-22-15-4-2-3-5-18(15)25-19/h2-7,10-11H,9H2,1H3/b14-10+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
TZXVDLKTXYPYCD-GXDHUFHOSA-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
347.072848
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H13N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
347.39042
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#N
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#N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
107
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
347.072848
25
0
0
0
1
1
0
0
1
1