2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid

C12H9F2NO3S — CID 86713852

IUPAC2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(O)c1cc(F)c(-c2nc(C(=O)O)cs2)c(F)c1
InChIInChI=1S/C12H9F2NO3S/c1-5(16)6-2-7(13)10(8(14)3-6)11-15-9(4-19-11)12(17)18/h2-5,16H,1H3,(H,17,18)
InChIKeyBSQHBIHYWOXGJY-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.84
Rot. Bonds3

About 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid

2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 86713852) has the molecular formula C12H9F2NO3S and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID86713852
Molecular FormulaC12H9F2NO3S
Molecular Weight285.27 g/mol
Exact Mass285.03
IUPAC Name2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(O)c1cc(F)c(-c2nc(C(=O)O)cs2)c(F)c1
InChIInChI=1S/C12H9F2NO3S/c1-5(16)6-2-7(13)10(8(14)3-6)11-15-9(4-19-11)12(17)18/h2-5,16H,1H3,(H,17,18)
InChIKeyBSQHBIHYWOXGJY-UHFFFAOYSA-N
XLogP2.84
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 86713852) is 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid is CC(O)c1cc(F)c(-c2nc(C(=O)O)cs2)c(F)c1.
What is the InChIKey of 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BSQHBIHYWOXGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3S/c1-5(16)6-2-7(13)10(8(14)3-6)11-15-9(4-19-11)12(17)18/h2-5,16H,1H3,(H,17,18).
What are the key properties of 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 285.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 86713852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).