2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid

C13H9F2NO4S — CID 68655394

IUPAC2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid
SMILESO=C(O)C(Cc1csc(-c2ccc(F)cc2F)n1)C(=O)O
InChIInChI=1S/C13H9F2NO4S/c14-6-1-2-8(10(15)3-6)11-16-7(5-21-11)4-9(12(17)18)13(19)20/h1-3,5,9H,4H2,(H,17,18)(H,19,20)
InChIKeyVCZBKOSZRMVQNJ-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.42
Rot. Bonds5

About 2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid

2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid (PubChem CID 68655394) has the molecular formula C13H9F2NO4S and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid
PubChem CID68655394
Molecular FormulaC13H9F2NO4S
Molecular Weight313.28 g/mol
Exact Mass313.02
IUPAC Name2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid
SMILESO=C(O)C(Cc1csc(-c2ccc(F)cc2F)n1)C(=O)O
InChIInChI=1S/C13H9F2NO4S/c14-6-1-2-8(10(15)3-6)11-16-7(5-21-11)4-9(12(17)18)13(19)20/h1-3,5,9H,4H2,(H,17,18)(H,19,20)
InChIKeyVCZBKOSZRMVQNJ-UHFFFAOYSA-N
XLogP2.42
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid?
The IUPAC name of 2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid (CID 68655394) is 2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid?
The canonical SMILES for 2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid is O=C(O)C(Cc1csc(-c2ccc(F)cc2F)n1)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid?
The InChIKey is VCZBKOSZRMVQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO4S/c14-6-1-2-8(10(15)3-6)11-16-7(5-21-11)4-9(12(17)18)13(19)20/h1-3,5,9H,4H2,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid?
2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid has a molecular weight of 313.28 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]methyl]propanedioic acid is sourced from PubChem (CID 68655394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).