25425344
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255
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4.6783
10.7619
6.7619
5.2619
15.7619
15.7619
4.6783
6.2619
5.2619
7.7619
6.7619
3.732
3.732
6.7619
9.7619
11.2619
12.2619
8.2619
8.2619
9.2619
9.2619
2.866
2.866
12.7619
12.7619
2
2
14.2619
13.7619
13.7619
6.2619
15.2619
16.7619
6.4519
7.2368
7.2368
10.6793
11.3695
7.9519
7.9519
9.5719
9.5719
2.866
2.866
12.4519
12.4519
1.4631
1.4631
14.0719
14.0719
16.7619
17.3819
16.7619
0.8047
-0.866
2.5981
1.732
-2.5981
-0.866
-0.8047
0
0
-0.866
-0.866
0.5
-0.5
0.866
-0.866
-1.732
-1.732
0
-1.732
0
-1.732
1
-1
-2.5981
-0.866
0.5
-0.5
-1.732
-2.5981
-0.866
1.732
-1.732
-2.5981
-1.403
0.4675
1.2646
-1.9441
-2.3426
0.5369
-2.269
0.5369
-2.269
1.62
-1.62
-3.135
-0.3291
0.81
-0.81
-3.135
-0.3291
-3.2181
-2.5981
-1.9781
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
12
12
13
15
15
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22
23
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25
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28
9
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30
-1
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
691
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B863928E4C011E8E987BCC8308E6000000000000100C000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-3-(1,3-benzothiazol-2-yl)-4-[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-[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-[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-[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)oxyphenyl]but-3-enoate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
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)/p-1/b20-14+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QZHWFJAFLDPYJN-XSFVSMFZSA-M
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
458.106219
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C26H20NO5S-
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
458.5057
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(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=C(C=C2)/C=C(\CC(=O)[O-])/C3=NC4=CC=CC=C4S3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
117
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
458.106219
33
0
0
0
1
1
0
0
1
1