3903371
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4.6783
7.7619
6.7619
5.2619
6.7619
5.2619
4.6783
6.2619
7.7619
5.2619
6.7619
8.2619
6.7619
3.732
3.732
8.2619
7.7619
8.2619
9.2619
2.866
2.866
9.2619
9.7619
6.7619
8.2619
6.7619
2
2
6.2619
7.7619
6.2619
6.2619
6.2619
6.4519
7.2368
7.2368
8.7368
8.7368
7.9519
9.5719
2.866
2.866
9.5719
6.4519
8.8819
10.3819
1.4631
1.4631
5.6419
8.0719
6.4519
5.7249
5.9519
6.7988
3.5674
0.1645
5.3607
4.4947
-5.0316
-4.1656
1.9579
2.7626
1.8966
2.7626
1.8966
1.0306
3.6286
3.2626
2.2626
-0.7015
-1.5675
2.7626
1.0306
3.7626
1.7626
2.7626
1.8966
-1.5675
-2.4335
-3.2996
3.2626
2.2626
-2.4335
-3.2996
4.4947
-4.1656
-5.8976
1.3597
3.2301
4.0272
-1.1
-0.303
3.2996
0.4936
4.3826
1.1426
3.2996
-1.0306
-2.4335
1.8966
3.5726
1.9526
-2.4335
-3.8365
5.8976
-5.5876
-6.4346
-6.2076
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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
705
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B867928E4C011E8E987BCC8308E40000000000801008000000000100200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(1,3-benzothiazol-2-yl)-4-[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(1,3-benzothiazol-2-yl)-4-[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]-3-butenoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(1,3-benzothiazol-2-yl)-4-[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(1,3-benzothiazol-2-yl)-4-[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(1,3-benzothiazol-2-yl)-4-[2-(4-carbomethoxybenzyl)oxyphenyl]but-3-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C26H21NO5S/c1-31-26(30)18-12-10-17(11-13-18)16-32-22-8-4-2-6-19(22)14-20(15-24(28)29)25-27-21-7-3-5-9-23(21)33-25/h2-14H,15-16H2,1H3,(H,28,29)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
RWHYMUOPKFERIS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
459.114044
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C26H21NO5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
459.51364
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2C=C(CC(=O)O)C3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2C=C(CC(=O)O)C3=NC4=CC=CC=C4S3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
114
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
459.114044
33
0
0
0
1
0
1
0
1
1