24426701
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13.7619
4.6783
10.7619
9.7619
12.7619
4.6783
12.7619
7.7619
9.7619
9.2619
8.2619
8.2619
9.2619
3.732
3.732
6.7619
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
9.2619
7.9519
7.9519
9.5719
6.4519
6.5719
10.6793
11.3695
2.866
2.866
1.4631
1.4631
12.4519
13.9519
15.5719
15.5719
16.3819
9.7988
8.9519
8.7249
-3.0311
2.1038
0.433
2.1651
0.433
0.4943
-1.299
0.433
0.433
1.299
1.299
-0.433
-0.433
1.799
0.799
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
3.0311
1.836
-0.9699
-0.9699
-0.1039
1.836
-0.6451
-1.0436
2.919
-0.321
2.109
0.489
-1.836
0.1039
-2.702
0.1039
-1.299
3.3411
3.568
2.7211
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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
622
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
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
00000371E07B30004400000000000000000000000001600000003060C000000000005801F400001E06100000000C0EA1DE2232C7B2C81408AC032572540283F8A0612F3848983C76EE980F26A2E5B39FC7382AE4D411FAE80790C0100E20000100000041104000020000008220000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]-N-(2-chlorophenyl)acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxy-phenoxy]-N-(2-chlorophenyl)ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]-N-(2-chlorophenyl)acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C24H19ClN2O3S/c1-29-21-14-16(11-13-24-27-19-8-4-5-9-22(19)31-24)10-12-20(21)30-15-23(28)26-18-7-3-2-6-17(18)25/h2-14H,15H2,1H3,(H,26,28)/b13-11+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YHVMZVQFQOTGJR-ACCUITESSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
450.080491
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C24H19ClN2O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
450.93726
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=CC(=C1)C=CC2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=CC(=C1)/C=C/C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
88.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
450.080491
31
0
0
0
1
1
0
0
1
3