5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid

C12H8F2N2O3S — CID 60868989

IUPAC5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2cc(F)cc(F)c2)c1C(=O)O
InChIInChI=1S/C12H8F2N2O3S/c1-5-9(12(18)19)11(20-16-5)15-10(17)6-2-7(13)4-8(14)3-6/h2-4H,1H3,(H,15,17)(H,18,19)
InChIKeyBIQIOCFPPAGSSJ-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.68
Rot. Bonds3

About 5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60868989) has the molecular formula C12H8F2N2O3S and a molecular weight of 298.27 g/mol. Its IUPAC name is 5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60868989
Molecular FormulaC12H8F2N2O3S
Molecular Weight298.27 g/mol
Exact Mass298.02
IUPAC Name5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2cc(F)cc(F)c2)c1C(=O)O
InChIInChI=1S/C12H8F2N2O3S/c1-5-9(12(18)19)11(20-16-5)15-10(17)6-2-7(13)4-8(14)3-6/h2-4H,1H3,(H,15,17)(H,18,19)
InChIKeyBIQIOCFPPAGSSJ-UHFFFAOYSA-N
XLogP2.68
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60868989) is 5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)c2cc(F)cc(F)c2)c1C(=O)O.
What is the InChIKey of 5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is BIQIOCFPPAGSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O3S/c1-5-9(12(18)19)11(20-16-5)15-10(17)6-2-7(13)4-8(14)3-6/h2-4H,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 298.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-difluorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60868989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).