2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid

C15H15FN2O3S — CID 119170175

IUPAC2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1cnc(-c2ccccc2F)s1)C(=O)O
InChIInChI=1S/C15H15FN2O3S/c1-8(2)12(15(20)21)18-13(19)11-7-17-14(22-11)9-5-3-4-6-10(9)16/h3-8,12H,1-2H3,(H,18,19)(H,20,21)
InChIKeyCXGXRIWWFXXPJD-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.79
Rot. Bonds5

About 2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid

2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 119170175) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
PubChem CID119170175
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1cnc(-c2ccccc2F)s1)C(=O)O
InChIInChI=1S/C15H15FN2O3S/c1-8(2)12(15(20)21)18-13(19)11-7-17-14(22-11)9-5-3-4-6-10(9)16/h3-8,12H,1-2H3,(H,18,19)(H,20,21)
InChIKeyCXGXRIWWFXXPJD-UHFFFAOYSA-N
XLogP2.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid (CID 119170175) is 2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1cnc(-c2ccccc2F)s1)C(=O)O.
What is the InChIKey of 2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is CXGXRIWWFXXPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c1-8(2)12(15(20)21)18-13(19)11-7-17-14(22-11)9-5-3-4-6-10(9)16/h3-8,12H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid?
2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119170175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).