8273203
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255
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4.6783
9.7619
10.7619
4.6783
7.2619
9.7619
9.2619
9.2619
9.2619
7.7619
8.2619
9.7619
9.7619
8.2619
9.2619
6.7619
5.2619
3.732
3.732
6.2619
2.866
2.866
2
2
11.2619
6.7619
10.2368
10.2368
8.7869
8.7869
8.7869
8.7869
7.9519
9.2249
10.0719
10.2988
7.9519
9.5719
6.4519
2.866
2.866
1.4631
1.4631
11.7988
11.5719
10.7249
2.9698
-0.433
1.299
1.3603
3.8971
-2.1651
-1.299
-3.0311
0.433
1.299
0.433
1.299
-3.8971
2.1651
2.1651
1.299
2.1651
2.6651
1.6651
2.1651
3.1651
1.1651
2.6651
1.6651
2.1651
3.0311
-2.5636
-1.7665
-0.9005
-1.6976
-2.6326
-3.4296
-0.1039
-4.2071
-4.434
-3.5871
2.702
2.702
0.7621
3.7851
0.5451
2.9751
1.3551
1.8551
2.702
2.4751
8
8
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8
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8
8
8
8
8
8
8
8
1
1
4
4
9
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11
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
529
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0CA1DE0232C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000008200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-butoxy-4-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-(3-butoxy-4-methoxyphenyl)-2-propenenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-butoxy-4-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-(3-butoxy-4-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-(3-butoxy-4-methoxy-phenyl)acrylonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H20N2O2S/c1-3-4-11-25-19-13-15(9-10-18(19)24-2)12-16(14-22)21-23-17-7-5-6-8-20(17)26-21/h5-10,12-13H,3-4,11H2,1-2H3/b16-12+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
TWRDCJMQPRRLJI-FOWTUZBSSA-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
364.124549
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H20N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
364.4607
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCOC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCOC1=C(C=CC(=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
364.124549
26
0
0
0
1
1
0
0
1
1