ethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one

C16H18N2O2S — CID 91278716

IUPACethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one
SMILESCC.CSc1cc(-c2[nH]oc(=O)c2-c2ccccc2)c[nH]1
InChIInChI=1S/C14H12N2O2S.C2H6/c1-19-11-7-10(8-15-11)13-12(14(17)18-16-13)9-5-3-2-4-6-9;1-2/h2-8,15-16H,1H3;1-2H3
InChIKeyGXPYAVFTIYCUKR-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.38
Rot. Bonds3

About ethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one

ethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one (PubChem CID 91278716) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Nameethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one
PubChem CID91278716
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Nameethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one
SMILESCC.CSc1cc(-c2[nH]oc(=O)c2-c2ccccc2)c[nH]1
InChIInChI=1S/C14H12N2O2S.C2H6/c1-19-11-7-10(8-15-11)13-12(14(17)18-16-13)9-5-3-2-4-6-9;1-2/h2-8,15-16H,1H3;1-2H3
InChIKeyGXPYAVFTIYCUKR-UHFFFAOYSA-N
XLogP4.38
TPSA61.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-(5-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one
CID 90741376
4-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one
CID 165341158
4-ethenyl-3-phenyl-2H-1,2-oxazol-5-one
CID 123578795
6-(4-methylsulfanylphenyl)-3,4-diphenylpyran-2-one
CID 11428674
3-phenyl-4-propanoyl-2H-1,2-oxazol-5-one
CID 14955905
4-benzyl-3-phenyl-2H-1,2-oxazol-5-one
CID 13199480
4-[(4-methylphenyl)methyl]-3-phenyl-2H-1,2-oxazol-5-one
CID 13199481
6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
CID 11406134
3-phenyl-2H-1,2-oxazol-5-one
CID 157064774
4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid
CID 105473496
4-[(4-methoxyphenyl)methyl]-3-phenyl-2H-1,2-oxazol-5-one
CID 13199482
3-phenyl-4-(1-phenylbut-3-enyl)-2H-1,2-oxazol-5-one
CID 11380755

Frequently Asked Questions

What is the IUPAC name of ethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one?
The IUPAC name of ethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one (CID 91278716) is ethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one.
What is the SMILES notation for ethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one?
The canonical SMILES for ethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one is CC.CSc1cc(-c2[nH]oc(=O)c2-c2ccccc2)c[nH]1.
What is the InChIKey of ethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one?
The InChIKey is GXPYAVFTIYCUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S.C2H6/c1-19-11-7-10(8-15-11)13-12(14(17)18-16-13)9-5-3-2-4-6-9;1-2/h2-8,15-16H,1H3;1-2H3.
What are the key properties of ethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one?
ethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one has a molecular weight of 302.40 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one is sourced from PubChem (CID 91278716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).