2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C17H16FN3O4S — CID 119245089

IUPAC2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)NCc3nc(C(=O)O)cs3)CC2=O)c(F)c1
InChIInChI=1S/C17H16FN3O4S/c1-9-2-3-13(11(18)4-9)21-7-10(5-15(21)22)16(23)19-6-14-20-12(8-26-14)17(24)25/h2-4,8,10H,5-7H2,1H3,(H,19,23)(H,24,25)
InChIKeyBAWVFPLQNFKTDR-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.96
Rot. Bonds5

About 2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245089) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245089
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC Name2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(N2CC(C(=O)NCc3nc(C(=O)O)cs3)CC2=O)c(F)c1
InChIInChI=1S/C17H16FN3O4S/c1-9-2-3-13(11(18)4-9)21-7-10(5-15(21)22)16(23)19-6-14-20-12(8-26-14)17(24)25/h2-4,8,10H,5-7H2,1H3,(H,19,23)(H,24,25)
InChIKeyBAWVFPLQNFKTDR-UHFFFAOYSA-N
XLogP1.96
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

(3R)-1-(2-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 30176577
2-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244730
2-[[[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244731
1-(2-fluoro-4-methylphenyl)-N-(3-hydroxybutyl)-5-oxopyrrolidine-3-carboxamide
CID 111429196
1-(2-fluoro-4-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 56517399
1-(2-fluoro-4-methylphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55616189
1-(2-fluoro-4-methylphenyl)-N-[(1-hydroxycyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 111539807
1-(2-fluoro-4-methylphenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 56555209
tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 52536326
N-[(2-ethoxy-4-pyridinyl)methyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55707851
1-(2-fluoro-4-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55745814
(3S)-1-(2-fluoro-4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 95126966

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245089) is 2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(N2CC(C(=O)NCc3nc(C(=O)O)cs3)CC2=O)c(F)c1.
What is the InChIKey of 2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BAWVFPLQNFKTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c1-9-2-3-13(11(18)4-9)21-7-10(5-15(21)22)16(23)19-6-14-20-12(8-26-14)17(24)25/h2-4,8,10H,5-7H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).