[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C17H13FN2O3S — CID 17401920

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C17H13FN2O3S/c1-10-15(17(22)23-9-14(21)13-3-2-8-19-13)24-16(20-10)11-4-6-12(18)7-5-11/h2-8,19H,9H2,1H3
InChIKeyLGPDPEXVCJEDBJ-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.63
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 17401920) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID17401920
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C17H13FN2O3S/c1-10-15(17(22)23-9-14(21)13-3-2-8-19-13)24-16(20-10)11-4-6-12(18)7-5-11/h2-8,19H,9H2,1H3
InChIKeyLGPDPEXVCJEDBJ-UHFFFAOYSA-N
XLogP3.63
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 17401920) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(F)cc2)sc1C(=O)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LGPDPEXVCJEDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c1-10-15(17(22)23-9-14(21)13-3-2-8-19-13)24-16(20-10)11-4-6-12(18)7-5-11/h2-8,19H,9H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17401920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).