50886092
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4.6783
4.7619
3.7619
4.6783
7.2619
5.2619
5.2619
6.2619
4.7619
5.2619
6.2619
6.7619
4.7619
6.2619
6.7619
3.732
3.732
5.2619
6.2619
2.866
2.866
2
2
3.2619
6.7619
5.5719
4.9519
6.5719
7.3819
4.2249
6.2619
6.8819
6.2619
4.4519
5.2988
7.3819
2.866
2.866
1.4631
1.4631
2.7249
2.9519
3.7988
2.9698
-2.1651
-0.433
1.3603
3.8971
-3.0311
-1.299
0.433
-0.433
0.433
-1.299
-0.433
-3.8971
-3.0311
1.299
2.6651
1.6651
2.1651
2.1651
3.1651
1.1651
2.6651
1.6651
-1.299
3.0311
-2.4942
0.9699
-1.836
-0.433
-3.5871
-3.6511
-3.0311
-2.4111
-4.434
-4.2071
1.299
3.7851
0.5451
2.9751
1.3551
-0.989
-1.836
-1.609
8
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1
1
4
4
7
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0
Compound
Canonicalized
5
2011.01.31
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
527
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
00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C1CA1DE0232C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000008200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-isopropoxy-3-methoxy-phenyl)prop-2-enenitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-propenenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enenitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxy-phenyl)prop-2-enenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-isopropoxy-3-methoxy-phenyl)acrylonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H18N2O2S/c1-13(2)24-17-9-8-14(11-18(17)23-3)10-15(12-21)20-22-16-6-4-5-7-19(16)25-20/h4-11,13H,1-3H3/b15-10-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
TWEJDXSBVPGBMY-GDNBJRDFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
350.108899
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H18N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
350.43412
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)OC1=C(C=C(C=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)OC1=C(C=C(C=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
83.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
350.108899
25
0
0
0
1
1
0
0
1
1