3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide

C15H12ClFN2O3S — CID 2820385

IUPAC3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCSC1=O
InChIInChI=1S/C15H12ClFN2O3S/c1-7-11(14(20)18-10-5-6-23-15(10)21)13(19-22-7)12-8(16)3-2-4-9(12)17/h2-4,10H,5-6H2,1H3,(H,18,20)
InChIKeyYRSZJJGSZRZUGB-UHFFFAOYSA-N
MW354.79 g/mol
LogP3.20
Rot. Bonds3

About 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide (PubChem CID 2820385) has the molecular formula C15H12ClFN2O3S and a molecular weight of 354.79 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide
PubChem CID2820385
Molecular FormulaC15H12ClFN2O3S
Molecular Weight354.79 g/mol
Exact Mass354.02
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCSC1=O
InChIInChI=1S/C15H12ClFN2O3S/c1-7-11(14(20)18-10-5-6-23-15(10)21)13(19-22-7)12-8(16)3-2-4-9(12)17/h2-4,10H,5-6H2,1H3,(H,18,20)
InChIKeyYRSZJJGSZRZUGB-UHFFFAOYSA-N
XLogP3.20
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide (CID 2820385) is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCSC1=O.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide?
The InChIKey is YRSZJJGSZRZUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O3S/c1-7-11(14(20)18-10-5-6-23-15(10)21)13(19-22-7)12-8(16)3-2-4-9(12)17/h2-4,10H,5-6H2,1H3,(H,18,20).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide has a molecular weight of 354.79 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxothiolan-3-yl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2820385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).