2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid

C19H13F4NO3S — CID 11979192

IUPAC2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)n1
InChIInChI=1S/C19H13F4NO3S/c20-14-4-1-11(2-5-14)9-27-16-6-3-13(19(21,22)23)7-12(16)8-17-24-15(10-28-17)18(25)26/h1-7,10H,8-9H2,(H,25,26)
InChIKeyKBMDGFCSJHWHGI-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.17
Rot. Bonds6

About 2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11979192) has the molecular formula C19H13F4NO3S and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11979192
Molecular FormulaC19H13F4NO3S
Molecular Weight411.38 g/mol
Exact Mass411.06
IUPAC Name2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)n1
InChIInChI=1S/C19H13F4NO3S/c20-14-4-1-11(2-5-14)9-27-16-6-3-13(19(21,22)23)7-12(16)8-17-24-15(10-28-17)18(25)26/h1-7,10H,8-9H2,(H,25,26)
InChIKeyKBMDGFCSJHWHGI-UHFFFAOYSA-N
XLogP5.17
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 140527337
2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 140527335
2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 140527332
ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786334
N-(benzenesulfonyl)-2-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 11978486
ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786399
2-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 59786241
2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786259
2-[(2,5-difluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 82482171
amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 163445844
2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 117187055
2-[3-(2-phenylmethoxyphenyl)propyl]-1,3-thiazole-4-carboxylic acid
CID 18973803

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid (CID 11979192) is 2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)n1.
What is the InChIKey of 2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KBMDGFCSJHWHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4NO3S/c20-14-4-1-11(2-5-14)9-27-16-6-3-13(19(21,22)23)7-12(16)8-17-24-15(10-28-17)18(25)26/h1-7,10H,8-9H2,(H,25,26).
What are the key properties of 2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 411.38 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11979192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).