4831785
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13.7619
13.7619
4.6783
10.7619
9.7619
6.2619
7.7619
12.7619
4.6783
12.7619
6.2619
6.7619
5.2619
6.7619
6.2619
7.7619
3.732
3.732
8.2619
8.2619
9.2619
9.7619
9.2619
2.866
2.866
6.7619
2
2
11.2619
12.2619
13.7619
10.7619
14.2619
14.2619
15.2619
15.2619
15.7619
7.2368
7.2368
6.4519
5.7869
5.7869
7.9519
7.9519
9.5719
2.866
2.866
1.4631
1.4631
10.6793
11.3695
12.4519
10.7619
11.3819
10.7619
6.5719
15.5719
15.5719
16.3819
-4.1656
-0.7015
0.9693
-0.7015
1.0306
3.6286
2.7626
-0.7015
-0.6402
-2.4335
0.1645
1.0306
0.1645
-0.7015
1.8966
-0.7015
0.6645
-0.3355
0.1645
-1.5675
0.1645
-0.7015
-1.5675
1.1645
-0.8355
2.7626
0.6645
-0.3355
-1.5675
-1.5675
-2.4335
1.0306
-3.2996
-1.5675
-3.2996
-1.5675
-2.4335
0.632
1.4291
-1.2384
2.2951
1.4981
0.7015
-2.1044
-2.1044
1.7845
-1.4555
0.9745
-0.6455
-1.7796
-2.1781
-2.9705
0.4106
1.0306
1.6506
4.1656
-3.8365
-1.0306
-2.4335
8
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1
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3
3
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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
808
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
2
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
00000371E07B38004600000000000000000000000001600000003060C000000000005801F400001E06100800000C0EA1DE2232CFB2C81608AC0325F25C0283F8A0612F3848983D76EE980F26B2E5B39FC7782AE4D411FAE80798D1120E20000100008041104000020001008220000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-[2-(2,6-dichloroanilino)-2-oxo-ethoxy]-3-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-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-4-pentenoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[4-[2-(2,6-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]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-[2-[[2,6-bis(chloranyl)phenyl]amino]-2-oxidanylidene-ethoxy]-3-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-[2-(2,6-dichloroanilino)-2-keto-ethoxy]-3-methoxy-phenyl]pent-4-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C27H22Cl2N2O5S/c1-35-22-14-16(9-11-21(22)36-15-24(32)31-26-18(28)5-4-6-19(26)29)13-17(10-12-25(33)34)27-30-20-7-2-3-8-23(20)37-27/h2-9,11,13-14H,10,12,15H2,1H3,(H,31,32)(H,33,34)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QFDNRKVJKSUCEX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
556.062648
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C27H22Cl2N2O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
557.44498
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=CC(=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=C(C=CC=C4Cl)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=CC(=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=C(C=CC=C4Cl)Cl
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
556.062648
37
0
0
0
1
0
1
0
1
3