[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C18H13F2NO4S — CID 16569913

IUPAC[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCC(OC(=O)CSc1nc2ccccc2o1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H13F2NO4S/c1-10(17(23)11-6-7-12(19)13(20)8-11)24-16(22)9-26-18-21-14-4-2-3-5-15(14)25-18/h2-8,10H,9H2,1H3
InChIKeyILGWYLXYQSSCHP-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.01
Rot. Bonds6

About [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 16569913) has the molecular formula C18H13F2NO4S and a molecular weight of 377.37 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID16569913
Molecular FormulaC18H13F2NO4S
Molecular Weight377.37 g/mol
Exact Mass377.05
IUPAC Name[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCC(OC(=O)CSc1nc2ccccc2o1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H13F2NO4S/c1-10(17(23)11-6-7-12(19)13(20)8-11)24-16(22)9-26-18-21-14-4-2-3-5-15(14)25-18/h2-8,10H,9H2,1H3
InChIKeyILGWYLXYQSSCHP-UHFFFAOYSA-N
XLogP4.01
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836201
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 8569202
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836104
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836140
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836198
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836106
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 42975849
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 8888120
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836119
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 46791341
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7630545
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836233

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 16569913) is [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is CC(OC(=O)CSc1nc2ccccc2o1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is ILGWYLXYQSSCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO4S/c1-10(17(23)11-6-7-12(19)13(20)8-11)24-16(22)9-26-18-21-14-4-2-3-5-15(14)25-18/h2-8,10H,9H2,1H3.
What are the key properties of [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 377.37 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 16569913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).