28134380
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4.6783
6.7619
10.7619
15.7619
15.7619
6.2619
7.7619
4.6783
7.7619
12.2619
11.2619
5.2619
3.732
3.732
9.7619
6.2619
6.7619
8.2619
8.2619
9.2619
9.2619
12.7619
12.7619
2.866
2.866
14.2619
13.7619
13.7619
2
2
6.2619
15.2619
6.7619
16.7619
10.6793
11.3695
6.4519
7.9519
7.9519
9.5719
9.5719
12.4519
12.4519
2.866
2.866
14.0719
14.0719
1.4631
1.4631
5.7869
5.7869
16.7619
17.3819
16.7619
0.3717
0.433
-1.299
-3.0311
-1.299
3.0311
2.1651
-1.2377
-1.299
-2.1651
-2.1651
-0.433
0.067
-0.933
-1.299
-0.433
-1.299
-0.433
-2.1651
-0.433
-2.1651
-3.0311
-1.299
0.567
-1.433
-2.1651
-3.0311
-1.299
0.067
-0.933
1.299
-2.1651
2.1651
-3.0311
-2.3771
-2.7756
-1.836
0.1039
-2.702
0.1039
-2.702
-3.568
-0.7621
1.187
-2.053
-3.568
-0.7621
0.377
-1.243
1.6976
0.9005
-3.6511
-3.0311
-2.4111
8
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-1
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
711
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A38006000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA5DE02B2CFB2081408AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B863928E4C011E8E98798C8308E6000000000000100C000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]vinyl]sulfanylacetate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]ethenyl]thio]acetate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]ethenyl]sulfanylacetate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]ethenyl]sulfanylethanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[(Z)-1-(1,3-benzothiazol-2-yl)-2-[4-(4-carbomethoxybenzyl)oxyphenyl]vinyl]thio]acetate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C26H21NO5S2/c1-31-26(30)19-10-6-18(7-11-19)15-32-20-12-8-17(9-13-20)14-23(33-16-24(28)29)25-27-21-4-2-3-5-22(21)34-25/h2-14H,15-16H2,1H3,(H,28,29)/p-1/b23-14-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
FZDIPWIUJTYFMN-UCQKPKSFSA-M
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
490.07829
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C26H20NO5S2-
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
490.5707
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)C=C(C3=NC4=CC=CC=C4S3)SCC(=O)[O-]
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C(/C3=NC4=CC=CC=C4S3)\SCC(=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
142
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
490.07829
34
0
0
0
1
1
0
0
1
1