2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid

C13H11F2NO4S — CID 168706322

IUPAC2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid
SMILESCC(=O)SC1CC(=O)N(c2c(F)cc(F)cc2C(=O)O)C1
InChIInChI=1S/C13H11F2NO4S/c1-6(17)21-8-4-11(18)16(5-8)12-9(13(19)20)2-7(14)3-10(12)15/h2-3,8H,4-5H2,1H3,(H,19,20)
InChIKeyRJMUPDYVWAFZGL-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.05
Rot. Bonds3

About 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid

2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid (PubChem CID 168706322) has the molecular formula C13H11F2NO4S and a molecular weight of 315.30 g/mol. Its IUPAC name is 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid
PubChem CID168706322
Molecular FormulaC13H11F2NO4S
Molecular Weight315.30 g/mol
Exact Mass315.04
IUPAC Name2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid
SMILESCC(=O)SC1CC(=O)N(c2c(F)cc(F)cc2C(=O)O)C1
InChIInChI=1S/C13H11F2NO4S/c1-6(17)21-8-4-11(18)16(5-8)12-9(13(19)20)2-7(14)3-10(12)15/h2-3,8H,4-5H2,1H3,(H,19,20)
InChIKeyRJMUPDYVWAFZGL-UHFFFAOYSA-N
XLogP2.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[1-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706382
S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707125
3,5-difluoro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718486
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507
S-[1-(5-bromo-2,4-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706365
S-[1-(4-bromo-3,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706717
S-[1-(2-fluoro-4-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706794
S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705190
4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CID 168706954
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168705090
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid
CID 168706490
S-[1-(2,6-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705730

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid?
The IUPAC name of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid (CID 168706322) is 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid.
What is the SMILES notation for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid?
The canonical SMILES for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid is CC(=O)SC1CC(=O)N(c2c(F)cc(F)cc2C(=O)O)C1.
What is the InChIKey of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid?
The InChIKey is RJMUPDYVWAFZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4S/c1-6(17)21-8-4-11(18)16(5-8)12-9(13(19)20)2-7(14)3-10(12)15/h2-3,8H,4-5H2,1H3,(H,19,20).
What are the key properties of 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid?
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid has a molecular weight of 315.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid is sourced from PubChem (CID 168706322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).