4832414
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5
255
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4.6783
16.2619
16.6279
14.8959
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
13.7619
12.2619
15.2619
14.2619
14.2619
15.7619
15.2619
15.7619
10.7619
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
13.9519
12.4519
13.9519
16.3819
15.5719
10.7619
11.3819
10.7619
6.5719
0.5363
-0.2685
-1.6345
-0.6345
-1.1345
0.5976
3.1956
2.3296
-1.1345
-1.0732
-2.8665
-0.2685
0.5976
-0.2685
-1.1345
1.4636
-1.1345
0.2315
-0.7685
-0.2685
-2.0005
-0.2685
-1.1345
-2.0005
0.7315
-1.2685
2.3296
0.2315
-0.7685
-2.0005
-2.8665
-2.0005
-2.0005
-2.0005
-3.7326
-2.8665
-3.7326
-1.1345
0.5976
0.199
0.9961
-1.6714
1.8621
1.065
0.2685
-2.5375
-2.5375
1.3515
-1.8885
0.5415
-1.0785
-2.2126
-2.6111
-1.4636
-3.4035
-4.2695
-2.8665
-4.2695
-0.0224
0.5976
1.2176
3.7326
8
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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
873
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
10
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
00000371E07B39804000000000000000000000000001600000003060C000000000005801F400001F04100800000C0CA1DE1232CFB2C81608AC0325F25C0283F8A0612A3848983D76EC980F26B2E4B19F87782AE4D411FAE80798D1120E20000140000041004000028000008200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]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-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-4-pentenoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]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-[3-methoxy-4-[2-oxidanylidene-2-[[3-(trifluoromethyl)phenyl]amino]ethoxy]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-keto-2-[3-(trifluoromethyl)anilino]ethoxy]-3-methoxy-phenyl]pent-4-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C28H23F3N2O5S/c1-37-23-14-17(13-18(10-12-26(35)36)27-33-21-7-2-3-8-24(21)39-27)9-11-22(23)38-16-25(34)32-20-6-4-5-19(15-20)28(29,30)31/h2-9,11,13-15H,10,12,16H2,1H3,(H,32,34)(H,35,36)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JUMLYFZJIACGKY-UHFFFAOYSA-N
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
556.127978
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C28H23F3N2O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
556.55283
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=CC=CC(=C4)C(F)(F)F
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=CC=CC(=C4)C(F)(F)F
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
556.127978
39
0
0
0
1
0
1
0
1
3