8273164
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255
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4.6783
10.7619
9.7619
4.6783
7.2619
12.2619
11.2619
12.7619
12.7619
9.7619
9.2619
7.7619
9.2619
8.2619
8.2619
6.7619
6.2619
5.2619
3.732
3.732
2.866
2.866
2
2
9.2619
6.7619
11.9519
11.3695
10.6793
13.2988
12.2249
13.0719
13.2988
13.0719
12.2249
9.5719
7.9519
7.9519
6.4519
2.866
2.866
1.4631
1.4631
8.7249
8.9519
9.7988
1.6708
0
-1.732
0.0613
2.5981
0.866
0.866
1.732
0
0
-0.866
0
0.866
-0.866
0.866
0
0.866
0.866
1.366
0.366
1.866
-0.134
1.366
0.366
-2.5981
1.732
0.3291
1.4766
1.0781
1.422
-0.31
-0.5369
0.31
2.269
2.042
1.403
-1.403
1.403
-0.5369
2.486
-0.754
1.676
0.056
-2.2881
-3.135
-2.9081
8
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8
1
1
4
4
10
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24
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
541
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000D0CA1DE0232C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000008200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-isobutoxy-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-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-propenenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]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-methoxy-4-(2-methylpropoxy)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-isobutoxy-3-methoxy-phenyl)acrylonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H20N2O2S/c1-14(2)13-25-18-9-8-15(11-19(18)24-3)10-16(12-22)21-23-17-6-4-5-7-20(17)26-21/h4-11,14H,13H2,1-3H3/b16-10+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UYKPVBARTNEPQO-MHWRWJLKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.5
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
CC(C)COC1=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)COC1=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
364.124549
26
0
0
0
1
1
0
0
1
1