4367277
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4.6783
10.7619
6.2619
7.7619
15.7619
15.7619
4.6783
6.2619
6.7619
5.2619
6.7619
6.2619
7.7619
3.732
3.732
8.2619
8.2619
9.7619
9.2619
9.2619
11.2619
2.866
2.866
12.2619
6.7619
2
2
12.7619
12.7619
14.2619
13.7619
13.7619
15.2619
16.7619
7.2368
7.2368
6.4519
5.7869
5.7869
7.9519
7.9519
9.5719
9.5719
10.6793
11.3695
2.866
2.866
1.4631
1.4631
12.4519
12.4519
14.0719
14.0719
6.5719
16.7619
17.3819
16.7619
0.1033
-1.5675
2.7626
1.8966
-3.2996
-1.5675
-1.5062
-0.7015
0.1645
-0.7015
-1.5675
1.0306
-1.5675
-0.2015
-1.2015
-2.4335
-0.7015
-1.5675
-2.4335
-0.7015
-2.4335
0.2985
-1.7015
-2.4335
1.8966
-0.2015
-1.2015
-3.2996
-1.5675
-2.4335
-3.2996
-1.5675
-2.4335
-3.2996
-0.234
0.5631
-2.1044
1.4291
0.632
-2.9705
-0.1645
-2.9705
-0.1645
-2.6456
-3.0441
0.9185
-2.3215
0.1085
-1.5115
-3.8365
-1.0306
-3.8365
-1.0306
3.2996
-3.9196
-3.2996
-2.6796
8
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1
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1
1
7
7
8
13
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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
712
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
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A38004000000000000000000000000001600000003060C000000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B867928E4C011E8E98798D9328E6000000000000100C000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-4-pentenoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-(4-carbomethoxybenzyl)oxyphenyl]pent-4-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H23NO5S/c1-32-27(31)20-10-6-19(7-11-20)17-33-22-13-8-18(9-14-22)16-21(12-15-25(29)30)26-28-23-4-2-3-5-24(23)34-26/h2-11,13-14,16H,12,15,17H2,1H3,(H,29,30)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KPUBVNLDWYJCGU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
473.129694
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H23NO5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
473.54022
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(CCC(=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(CCC(=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
473.129694
34
0
0
0
1
0
1
0
1
1