7911711
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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
9.2619
2.866
2.866
9.7619
2
2
6.7619
12.8819
11.3695
10.6793
13.2988
13.0719
12.2249
12.2249
13.0719
13.2988
9.5719
7.9519
7.9519
6.4519
8.7869
8.7869
2.866
2.866
1.4631
1.4631
9.2249
10.0719
10.2988
2.1038
0.433
-1.299
0.4943
3.0311
1.299
1.299
2.1651
0.433
0.433
-0.433
0.433
1.299
-0.433
1.299
0.433
1.299
1.299
1.799
0.799
-2.1651
2.299
0.299
-3.0311
1.799
0.799
2.1651
1.299
1.9096
1.5111
1.8551
2.702
2.4751
0.123
-0.1039
0.743
1.836
-0.9699
1.836
-0.1039
-1.7665
-2.5636
2.919
-0.321
2.109
0.489
-3.3411
-3.568
-2.7211
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
4
4
10
10
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13
19
19
20
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23
25
18
19
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20
11
13
14
14
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15
20
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25
26
26
0
Compound
Canonicalized
5
2010.01.29
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
(E)-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
(E)-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
(E)-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
(E)-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
(E)-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-GZTJUZNOSA-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