[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C16H16F2N2O4S — CID 8954703

IUPAC[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H16F2N2O4S/c1-8-13(9(2)24-20-8)15(22)23-10(3)14(21)19-11-4-6-12(7-5-11)25-16(17)18/h4-7,10,16H,1-3H3,(H,19,21)/t10-/m1/s1
InChIKeyKXXYKJMYFGCABQ-SNVBAGLBSA-N
MW370.38 g/mol
LogP3.79
Rot. Bonds6

About [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 8954703) has the molecular formula C16H16F2N2O4S and a molecular weight of 370.38 g/mol. Its IUPAC name is [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID8954703
Molecular FormulaC16H16F2N2O4S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Name[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C16H16F2N2O4S/c1-8-13(9(2)24-20-8)15(22)23-10(3)14(21)19-11-4-6-12(7-5-11)25-16(17)18/h4-7,10,16H,1-3H3,(H,19,21)/t10-/m1/s1
InChIKeyKXXYKJMYFGCABQ-SNVBAGLBSA-N
XLogP3.79
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7563079
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549917
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549843
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994548
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507634
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9382977
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507459
[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737141
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549911
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954796
[1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate
CID 42923648
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18192400

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 8954703) is [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)O[C@H](C)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is KXXYKJMYFGCABQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16F2N2O4S/c1-8-13(9(2)24-20-8)15(22)23-10(3)14(21)19-11-4-6-12(7-5-11)25-16(17)18/h4-7,10,16H,1-3H3,(H,19,21)/t10-/m1/s1.
What are the key properties of [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 8954703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).