3951115
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4.6783
10.7619
9.7619
6.7619
5.2619
15.7619
15.7619
4.6783
6.2619
7.7619
6.7619
5.2619
6.7619
9.7619
8.2619
9.2619
3.732
3.732
8.2619
11.2619
9.2619
12.2619
2.866
2.866
12.7619
12.7619
2
2
14.2619
6.2619
13.7619
13.7619
10.7619
15.2619
16.7619
6.4519
7.2368
7.2368
7.9519
7.9519
10.6793
11.3695
9.5719
2.866
2.866
12.4519
12.4519
1.4631
1.4631
14.0719
14.0719
10.7619
11.3819
10.7619
6.4519
16.7619
17.3819
16.7619
0.5363
-1.1345
0.5976
2.3296
1.4636
-2.8665
-1.1345
-1.0732
-0.2685
-1.1345
-1.1345
-0.2685
0.5976
-1.1345
-0.2685
-0.2685
0.2315
-0.7685
-2.0005
-2.0005
-2.0005
-2.0005
0.7315
-1.2685
-2.8665
-1.1345
0.2315
-0.7685
-2.0005
1.4636
-2.8665
-1.1345
0.5976
-2.0005
-2.8665
-1.6714
0.199
0.9961
0.2685
-2.5375
-2.2126
-2.6111
-2.5375
1.3515
-1.8885
-3.4035
-0.5976
0.5415
-1.0785
-3.4035
-0.5976
-0.0224
0.5976
1.2176
2.8665
-3.4865
-2.8665
-2.2465
8
8
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1
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1
1
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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
752
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
00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0083F8A0652A3848983D36ECD80D26B2E4B59B86792AE4C011EAE987BCC8308E6000010000004100C000020000008200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(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-[3-methoxy-4-[(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-[3-methoxy-4-[(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-[3-methoxy-4-[(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-[4-(4-carbomethoxybenzyl)oxy-3-methoxy-phenyl]but-3-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H23NO6S/c1-32-23-14-18(9-12-22(23)34-16-17-7-10-19(11-8-17)27(31)33-2)13-20(15-25(29)30)26-28-21-5-3-4-6-24(21)35-26/h3-14H,15-16H2,1-2H3,(H,29,30)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UICRYFWFKPWZNZ-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
489.124608
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H23NO6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
489.53962
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C(=O)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
123
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
489.124608
35
0
0
0
1
0
1
0
1
1