3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide

C16H16ClFN2O4S — CID 40558760

IUPAC3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H16ClFN2O4S/c1-9-13(16(21)20(2)10-6-7-25(22,23)8-10)15(19-24-9)14-11(17)4-3-5-12(14)18/h3-5,10H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyOKEQFUMTESNXDI-JTQLQIEISA-N
MW386.83 g/mol
LogP2.70
Rot. Bonds3

About 3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 40558760) has the molecular formula C16H16ClFN2O4S and a molecular weight of 386.83 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID40558760
Molecular FormulaC16H16ClFN2O4S
Molecular Weight386.83 g/mol
Exact Mass386.05
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H16ClFN2O4S/c1-9-13(16(21)20(2)10-6-7-25(22,23)8-10)15(19-24-9)14-11(17)4-3-5-12(14)18/h3-5,10H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyOKEQFUMTESNXDI-JTQLQIEISA-N
XLogP2.70
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide with MolForge

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 3508122
3-(2-chloro-6-fluorophenyl)-N-(3,5-dimethylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 52705090
3-(2-chloro-6-fluorophenyl)-N-[(2-chlorophenyl)methyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 34755281
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-methylpiperazin-1-yl)-1,2-oxazole-4-carboxamide
CID 2334883
3-(2-chloro-6-fluorophenyl)-N-ethyl-N-(2-hydroxyethyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78855421
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 6599763
3-(2-chloro-6-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 34546564
N-[2-(tert-butylamino)-2-oxoethyl]-3-(2-chloro-6-fluorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 39966491
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluoro-2-pyridinyl)-N-methylbenzamide
CID 126425276
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 95269639
N-(2-acetamidoethyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35052691
3-(2-chloro-6-fluorophenyl)-5-methyl-N-prop-2-ynyl-1,2-oxazole-4-carboxamide
CID 5122625

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide (CID 40558760) is 3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N(C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is OKEQFUMTESNXDI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16ClFN2O4S/c1-9-13(16(21)20(2)10-6-7-25(22,23)8-10)15(19-24-9)14-11(17)4-3-5-12(14)18/h3-5,10H,6-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 386.83 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 40558760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).