53384792
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51
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255
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4.6783
4.7619
8.2619
8.2619
3.7619
2.2619
4.6783
6.2619
5.2619
6.2619
6.7619
6.7619
3.732
3.732
5.2619
5.2619
4.7619
6.7619
5.2619
6.2619
4.7619
2.866
2.866
3.7619
5.2619
2
2
3.7619
7.7619
3.2619
4.7619
3.2619
3.2619
7.3819
6.8695
6.1793
5.7368
5.7368
7.3819
4.9519
6.5719
4.1419
2.866
2.866
3.4519
5.8819
1.4631
1.4631
2.6419
5.0719
8.8819
2.7249
2.9519
3.7988
5.1349
0
6.0622
4.3301
-5.1962
-4.3301
3.5254
4.3301
4.3301
2.5981
3.4641
5.1962
4.8301
3.8301
0.866
-0.866
-1.732
1.732
2.5981
0.866
1.732
5.3301
3.3301
-1.732
-2.5981
4.8301
3.8301
-3.4641
5.1962
-2.5981
-3.4641
-4.3301
-6.0622
3.4641
5.8067
5.4082
-1.2646
-0.4675
1.732
3.135
0.3291
1.732
5.9501
2.7101
-1.1951
-2.5981
5.1401
3.5201
-2.5981
-4.001
6.0622
-5.7522
-6.5991
-6.3722
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
7
7
10
10
13
13
14
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15
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19
22
23
24
25
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28
9
13
9
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20
21
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31
27
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31
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
697
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B867928E4C011E8E987BCC8308E6000000000000100C000000000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-3-butenoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(Z)-3-(1,3-benzothiazol-2-yl)-4-[4-(4-carbomethoxybenzyl)oxyphenyl]but-3-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H21NO5S/c1-31-26(30)19-10-6-18(7-11-19)16-32-21-12-8-17(9-13-21)14-20(15-24(28)29)25-27-22-4-2-3-5-23(22)33-25/h2-14H,15-16H2,1H3,(H,28,29)/b20-14-
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QZHWFJAFLDPYJN-ZHZULCJRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
459.114044
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H21NO5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
459.51364
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)C=C(CC(=O)O)C3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C(/CC(=O)O)\C3=NC4=CC=CC=C4S3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
114
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
459.114044
33
0
0
0
1
1
0
0
1
1