[2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate

C13H12FN3O3S — CID 8003557

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1nsc(N)c1C(=O)OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H12FN3O3S/c1-7-11(12(15)21-17-7)13(19)20-6-10(18)16-9-4-2-8(14)3-5-9/h2-5H,6,15H2,1H3,(H,16,18)
InChIKeyJNUVNYIWWGVBOM-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.97
Rot. Bonds4

About [2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate

[2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 8003557) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID8003557
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1nsc(N)c1C(=O)OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H12FN3O3S/c1-7-11(12(15)21-17-7)13(19)20-6-10(18)16-9-4-2-8(14)3-5-9/h2-5H,6,15H2,1H3,(H,16,18)
InChIKeyJNUVNYIWWGVBOM-UHFFFAOYSA-N
XLogP1.97
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate (CID 8003557) is [2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate is Cc1nsc(N)c1C(=O)OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is JNUVNYIWWGVBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c1-7-11(12(15)21-17-7)13(19)20-6-10(18)16-9-4-2-8(14)3-5-9/h2-5H,6,15H2,1H3,(H,16,18).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate?
[2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 8003557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).