26860187
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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
9.7619
6.7619
8.2619
9.2619
3.732
3.732
8.2619
11.2619
9.2619
12.2619
2.866
2.866
12.7619
12.7619
14.2619
2
2
13.7619
13.7619
6.2619
9.2619
15.2619
16.7619
6.4519
7.2368
7.2368
7.9519
7.9519
11.3695
10.6793
9.5719
2.866
2.866
12.4519
12.4519
1.4631
1.4631
14.0719
14.0719
8.7249
8.9519
9.7988
16.7619
17.3819
16.7619
1.2377
-0.433
-2.1651
3.0311
2.1651
1.299
-0.433
-0.3717
0.433
-0.433
-0.433
0.433
-0.433
1.299
-1.299
-1.299
0.933
-0.067
0.433
0.433
0.433
0.433
1.433
-0.567
-0.433
1.299
0.433
0.933
-0.067
-0.433
1.299
2.1651
-3.0311
0.433
1.299
-0.9699
0.9005
1.6976
-1.836
0.9699
1.0436
0.6451
0.9699
2.053
-1.187
-0.9699
1.836
1.243
-0.377
-0.9699
1.836
-2.7211
-3.568
-3.3411
0.679
1.299
1.919
8
8
8
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1
1
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13
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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
746
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
00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0652A3848983D36ECD80D26B2E4B59B86392AE4C011EAE987BCC8308E6000010000004100C000020000008200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-3-butenoate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]but-3-enoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-(4-carbomethoxybenzyl)oxy-3-methoxy-phenyl]but-3-enoate
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)/p-1/b20-13+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UICRYFWFKPWZNZ-DEDYPNTBSA-M
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
488.116783
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H22NO6S-
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
488.53168
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
126
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
488.116783
35
0
0
0
1
1
0
0
1
1