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

C19H12F5NO3S — CID 11977475

IUPAC2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2cccc(F)c2F)n1
InChIInChI=1S/C19H12F5NO3S/c20-13-3-1-2-10(17(13)21)8-28-15-5-4-12(19(22,23)24)6-11(15)7-16-25-14(9-29-16)18(26)27/h1-6,9H,7-8H2,(H,26,27)
InChIKeyDYFREMHBUJYVDH-UHFFFAOYSA-N
MW429.37 g/mol
LogP5.31
Rot. Bonds6

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

2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11977475) has the molecular formula C19H12F5NO3S and a molecular weight of 429.37 g/mol. Its IUPAC name is 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11977475
Molecular FormulaC19H12F5NO3S
Molecular Weight429.37 g/mol
Exact Mass429.05
IUPAC Name2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2cccc(F)c2F)n1
InChIInChI=1S/C19H12F5NO3S/c20-13-3-1-2-10(17(13)21)8-28-15-5-4-12(19(22,23)24)6-11(15)7-16-25-14(9-29-16)18(26)27/h1-6,9H,7-8H2,(H,26,27)
InChIKeyDYFREMHBUJYVDH-UHFFFAOYSA-N
XLogP5.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.37
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid (CID 11977475) is 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(Cc2cc(C(F)(F)F)ccc2OCc2cccc(F)c2F)n1.
What is the InChIKey of 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DYFREMHBUJYVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO3S/c20-13-3-1-2-10(17(13)21)8-28-15-5-4-12(19(22,23)24)6-11(15)7-16-25-14(9-29-16)18(26)27/h1-6,9H,7-8H2,(H,26,27).
What are the key properties of 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 429.37 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11977475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).