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

C13H11FN2O3S — CID 60868997

IUPAC5-[[2-(3-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)Cc2cccc(F)c2)c1C(=O)O
InChIInChI=1S/C13H11FN2O3S/c1-7-11(13(18)19)12(20-16-7)15-10(17)6-8-3-2-4-9(14)5-8/h2-5H,6H2,1H3,(H,15,17)(H,18,19)
InChIKeyMGHRLMDCYDSGOD-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.47
Rot. Bonds4

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

5-[[2-(3-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60868997) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-[[2-(3-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(3-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60868997
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name5-[[2-(3-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)Cc2cccc(F)c2)c1C(=O)O
InChIInChI=1S/C13H11FN2O3S/c1-7-11(13(18)19)12(20-16-7)15-10(17)6-8-3-2-4-9(14)5-8/h2-5H,6H2,1H3,(H,15,17)(H,18,19)
InChIKeyMGHRLMDCYDSGOD-UHFFFAOYSA-N
XLogP2.47
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[2-(3-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60868997) is 5-[[2-(3-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-(3-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-(3-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)Cc2cccc(F)c2)c1C(=O)O.
What is the InChIKey of 5-[[2-(3-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is MGHRLMDCYDSGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c1-7-11(13(18)19)12(20-16-7)15-10(17)6-8-3-2-4-9(14)5-8/h2-5H,6H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-[[2-(3-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[[2-(3-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60868997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).