9934458
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4.5411
5.8144
2
3.732
4.732
2.732
8.1655
7.9398
9.3411
2.923
4.232
4.8198
3.232
3.732
3.732
6.4021
7.9844
2.866
4.5981
7.3967
3.732
7.5777
2.6443
2.866
4.5981
5.9954
6.5832
8.979
3.732
7.7588
8.3466
4.2626
4.9907
2.3291
5.135
7.6488
2.1427
2.2798
3.1459
5.135
5.3788
6.331
9.0438
9.5956
8.9142
7.2448
7.3281
8.3042
1.2208
-0.4348
4.8086
6.8086
5.8086
5.8086
-3.6708
-6.307
-5.2889
1.2208
0.2697
-0.5393
0.2697
1.8086
2.8086
-1.2438
-1.9483
3.3086
3.3086
-1.1393
4.8086
-2.8618
-0.5393
4.3086
4.3086
-2.1573
-2.9664
-1.8438
5.8086
-4.5844
-5.3934
-0.8111
-1.1353
2.9986
2.9986
-0.5729
-0.1749
-1.0409
-0.9037
4.6186
-2.2222
-3.5328
-2.4604
-1.779
-1.2272
-4.2377
-5.0304
-6.8086
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
10
10
11
15
15
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16
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21
21
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26
11
14
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26
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27
27
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
612
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A31C060000000000000000000000000016000000030600000000000000001D000001F04000800000C0CA5DE1AB28F92081608AC0324F24C0282F8A061283808983C764C980D26A2E4B11F863828E4C011EBA80790C0200E40800080000800008100010000100000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-thiazol-5-yl]methylsulfanyl]-2-methyl-phenoxy]acetic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-5-thiazolyl]methylthio]-2-methylphenoxy]acetic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[[2-[3-fluoranyl-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methyl-phenoxy]ethanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-thiazol-5-yl]methylthio]-2-methyl-phenoxy]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HWVNEWGKWRGSRK-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
471.058598
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H17F4NO3S2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
471.488193
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC(=C(C=C3)C(F)(F)F)F)C)OCC(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC(=C(C=C3)C(F)(F)F)F)C)OCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
113
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
471.058598
31
0
0
0
0
0
0
0
1
1