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

C19H13F4NO3S — CID 11977467

IUPAC2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2ccccc2F)n1
InChIInChI=1S/C19H13F4NO3S/c20-14-4-2-1-3-11(14)9-27-16-6-5-13(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)
InChIKeyAKECBEBXYVNQBI-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.17
Rot. Bonds6

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

2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11977467) has the molecular formula C19H13F4NO3S and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11977467
Molecular FormulaC19H13F4NO3S
Molecular Weight411.38 g/mol
Exact Mass411.06
IUPAC Name2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2ccccc2F)n1
InChIInChI=1S/C19H13F4NO3S/c20-14-4-2-1-3-11(14)9-27-16-6-5-13(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)
InChIKeyAKECBEBXYVNQBI-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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid (CID 11977467) is 2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2ccccc2F)n1.
What is the InChIKey of 2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AKECBEBXYVNQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4NO3S/c20-14-4-2-1-3-11(14)9-27-16-6-5-13(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-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-[(2-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-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11977467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).