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

C14H13FN2O3S — CID 60868638

IUPAC5-[3-(4-fluorophenyl)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CCc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C14H13FN2O3S/c1-8-12(14(19)20)13(21-17-8)16-11(18)7-4-9-2-5-10(15)6-3-9/h2-3,5-6H,4,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyPKDARKCZDFWCQN-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.86
Rot. Bonds5

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

5-[3-(4-fluorophenyl)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60868638) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60868638
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name5-[3-(4-fluorophenyl)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CCc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C14H13FN2O3S/c1-8-12(14(19)20)13(21-17-8)16-11(18)7-4-9-2-5-10(15)6-3-9/h2-3,5-6H,4,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyPKDARKCZDFWCQN-UHFFFAOYSA-N
XLogP2.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[3-(4-fluorophenyl)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60868638) is 5-[3-(4-fluorophenyl)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(4-fluorophenyl)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(4-fluorophenyl)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)CCc2ccc(F)cc2)c1C(=O)O.
What is the InChIKey of 5-[3-(4-fluorophenyl)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is PKDARKCZDFWCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-8-12(14(19)20)13(21-17-8)16-11(18)7-4-9-2-5-10(15)6-3-9/h2-3,5-6H,4,7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 5-[3-(4-fluorophenyl)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[3-(4-fluorophenyl)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)propanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60868638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).