3882051
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13.7619
13.7619
4.6783
10.7619
9.7619
12.7619
4.6783
12.7619
7.2619
7.7619
9.7619
9.2619
8.2619
8.2619
3.732
3.732
6.7619
9.2619
5.2619
6.2619
11.2619
2.866
2.866
12.2619
13.7619
2
2
14.2619
14.2619
15.2619
15.2619
15.7619
6.7619
10.7619
7.9519
7.9519
6.4519
9.5719
10.6793
11.3695
2.866
2.866
12.4519
1.4631
1.4631
15.5719
15.5719
16.3819
10.7619
11.3819
10.7619
-3.0311
0.433
2.1038
0.433
2.1651
0.433
0.4943
-1.299
3.0311
0.433
0.433
1.299
1.299
-0.433
1.799
0.799
0.433
-0.433
1.299
1.299
-0.433
2.299
0.299
-0.433
-1.299
1.799
0.799
-2.1651
-0.433
-2.1651
-0.433
-1.299
2.1651
2.1651
1.836
-0.9699
-0.1039
-0.9699
-0.6451
-1.0436
2.919
-0.321
-1.836
2.109
0.489
-2.702
0.1039
-1.299
1.5451
2.1651
2.7851
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
781
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
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
00000371E07B30004600000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408BC0725725402A3F8A0612F3848983C76EE980FA6A2E5B39FC7382AE4D411FAE80790C0100E20000100008041104000020001008220000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]-N-(2,6-dichlorophenyl)acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2,6-dichlorophenyl)acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2,6-dichlorophenyl)acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-methoxy-phenoxy]-N-[2,6-bis(chloranyl)phenyl]ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]-N-(2,6-dichlorophenyl)acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C25H17Cl2N3O3S/c1-32-21-12-15(11-16(13-28)25-29-19-7-2-3-8-22(19)34-25)9-10-20(21)33-14-23(31)30-24-17(26)5-4-6-18(24)27/h2-12H,14H2,1H3,(H,30,31)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YXSRGKAZDPKNFM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
509.036768
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C25H17Cl2N3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
510.39178
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=C(C=CC=C4Cl)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=C(C=CC=C4Cl)Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
113
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
509.036768
34
0
0
0
1
0
1
0
1
3