50886747
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4.6783
4.7619
3.7619
4.6783
7.2619
4.7619
5.2619
5.2619
3.7619
5.2619
4.7619
6.2619
6.2619
5.2619
6.7619
6.7619
6.2619
5.2619
3.732
3.732
3.2619
2.866
2.866
2.2619
2
2
6.7619
5.3819
5.7368
5.7368
4.7249
5.5719
5.7988
3.7619
3.1419
3.7619
6.5719
4.9519
7.3819
7.3819
3.1542
3.8445
2.866
2.866
1.4631
1.4631
2.2619
1.6419
2.2619
3.4028
-1.732
0
1.7933
4.3301
-3.4641
-2.5981
-4.3301
-3.4641
-0.866
0
0.866
-0.866
0.866
0
1.732
2.5981
2.5981
3.0981
2.0981
-0.866
3.5981
1.5981
-0.866
3.0981
2.0981
3.4641
-3.4641
-2.9966
-2.1996
-4.6401
-4.8671
-4.0201
-2.8441
-3.4641
-4.0841
-1.403
1.403
0
1.732
-1.4766
-1.0781
4.2181
0.9781
3.4081
1.7881
-0.246
-0.866
-1.486
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
10
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19
19
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23
25
18
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26
0
Compound
Canonicalized
5
2011.01.31
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
556
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
00000371E07B300040000000000000000000000000016000000030600000000000005801F400001E04000000000D0CA1DE0232C7B2081408B40724624400A3F8A0612A3848983C36EC980DA6A2E4B19B86382AE4C011EAE80790C0100E20000100000041004000020000008200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-isobutoxy-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-ethoxy-4-(2-methylpropoxy)phenyl]-2-propenenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]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-ethoxy-4-(2-methylpropoxy)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-(3-ethoxy-4-isobutoxy-phenyl)acrylonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H22N2O2S/c1-4-25-20-12-16(9-10-19(20)26-14-15(2)3)11-17(13-23)22-24-18-7-5-6-8-21(18)27-22/h5-12,15H,4,14H2,1-3H3/b17-11-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
WQGGWLAQACFUML-BOPFTXTBSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
378.140199
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H22N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
378.48728
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC1=C(C=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)OCC(C)C
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
378.140199
27
0
0
0
1
1
0
0
1
1