2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid

C12H9F2NO3S — CID 86658058

IUPAC2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid
SMILESCc1c(F)c(C(=O)O)cc(C(O)c2nccs2)c1F
InChIInChI=1S/C12H9F2NO3S/c1-5-8(13)6(4-7(9(5)14)12(17)18)10(16)11-15-2-3-19-11/h2-4,10,16H,1H3,(H,17,18)
InChIKeySORHHEOMTHRFSP-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.51
Rot. Bonds3

About 2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid

2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid (PubChem CID 86658058) has the molecular formula C12H9F2NO3S and a molecular weight of 285.27 g/mol. Its IUPAC name is 2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid
PubChem CID86658058
Molecular FormulaC12H9F2NO3S
Molecular Weight285.27 g/mol
Exact Mass285.03
IUPAC Name2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid
SMILESCc1c(F)c(C(=O)O)cc(C(O)c2nccs2)c1F
InChIInChI=1S/C12H9F2NO3S/c1-5-8(13)6(4-7(9(5)14)12(17)18)10(16)11-15-2-3-19-11/h2-4,10,16H,1H3,(H,17,18)
InChIKeySORHHEOMTHRFSP-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid?
The IUPAC name of 2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid (CID 86658058) is 2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid?
The canonical SMILES for 2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid is Cc1c(F)c(C(=O)O)cc(C(O)c2nccs2)c1F.
What is the InChIKey of 2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid?
The InChIKey is SORHHEOMTHRFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3S/c1-5-8(13)6(4-7(9(5)14)12(17)18)10(16)11-15-2-3-19-11/h2-4,10,16H,1H3,(H,17,18).
What are the key properties of 2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid?
2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid has a molecular weight of 285.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[hydroxy(1,3-thiazol-2-yl)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 86658058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).