24472717
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15
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255
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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
6.2619
9.7619
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
6.5719
0.1033
0.1645
-1.5675
-3.2996
-1.5675
2.7626
1.8966
-1.5062
-1.5675
-2.4335
-2.4335
-0.7015
-0.2015
-1.2015
-0.7015
-1.5675
-1.5675
-2.4335
-0.7015
-2.4335
-0.7015
-3.2996
-1.5675
0.2985
-1.7015
-2.4335
-3.2996
-1.5675
-0.2015
-1.2015
1.0306
-2.4335
1.8966
-3.2996
-2.6456
-3.0441
-2.1044
-2.9705
-0.1645
-2.9705
-0.1645
-3.8365
-1.0306
0.9185
-2.3215
-3.8365
-1.0306
0.1085
-1.5115
1.4291
0.632
-3.9196
-3.2996
-2.6796
3.2996
8
8
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1
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29
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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
716
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A38006000000000000000000000000001600000003060C000000000005801F400001E04000800000C0CA5DE02B2CFB2081608AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B863928E4C011E8E98798C8308E6000000000000100C000000000000200000000000000
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]sulfanylacetic acid
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]acetic acid
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]sulfanylacetic acid
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]sulfanylethanoic acid
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]acetic acid
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)/b23-14-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
FZDIPWIUJTYFMN-UCQKPKSFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
491.086115
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C26H21NO5S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
491.57864
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
139
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
491.086115
34
0
0
0
1
1
0
0
1
1