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

C16H18N2O4S — CID 90741376

IUPACethane;3-(5-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one
SMILESCC.CS(=O)(=O)c1cc(-c2[nH]oc(=O)c2-c2ccccc2)c[nH]1
InChIInChI=1S/C14H12N2O4S.C2H6/c1-21(18,19)11-7-10(8-15-11)13-12(14(17)20-16-13)9-5-3-2-4-6-9;1-2/h2-8,15-16H,1H3;1-2H3
InChIKeyCZYCGVVPUYBTTB-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.06
Rot. Bonds3

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

ethane;3-(5-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one (PubChem CID 90741376) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is ethane;3-(5-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Nameethane;3-(5-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one
PubChem CID90741376
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Nameethane;3-(5-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one
SMILESCC.CS(=O)(=O)c1cc(-c2[nH]oc(=O)c2-c2ccccc2)c[nH]1
InChIInChI=1S/C14H12N2O4S.C2H6/c1-21(18,19)11-7-10(8-15-11)13-12(14(17)20-16-13)9-5-3-2-4-6-9;1-2/h2-8,15-16H,1H3;1-2H3
InChIKeyCZYCGVVPUYBTTB-UHFFFAOYSA-N
XLogP3.06
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;3-(5-methylsulfanyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one
CID 91278716
4-ethenyl-3-phenyl-2H-1,2-oxazol-5-one
CID 123578795
4-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one
CID 165341158
4-iodo-2-methylsulfonyl-1H-pyrrole
CID 59772695
6-methylsulfanyl-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
CID 11406134
3-phenyl-4-propanoyl-2H-1,2-oxazol-5-one
CID 14955905
4-benzyl-3-phenyl-2H-1,2-oxazol-5-one
CID 13199480
3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one
CID 11475133
6-(4-hydroxyphenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
CID 11154312
3-(4-hydroxyphenyl)-4-methyl-2H-1,2-oxazol-5-one
CID 84719617
4-[(4-methylphenyl)methyl]-3-phenyl-2H-1,2-oxazol-5-one
CID 13199481
5-methylsulfonyl-2-phenyl-1H-imidazole
CID 67647458

Frequently Asked Questions

What is the IUPAC name of ethane;3-(5-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one?
The IUPAC name of ethane;3-(5-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one (CID 90741376) is ethane;3-(5-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one.
What is the SMILES notation for ethane;3-(5-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one?
The canonical SMILES for ethane;3-(5-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one is CC.CS(=O)(=O)c1cc(-c2[nH]oc(=O)c2-c2ccccc2)c[nH]1.
What is the InChIKey of ethane;3-(5-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one?
The InChIKey is CZYCGVVPUYBTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S.C2H6/c1-21(18,19)11-7-10(8-15-11)13-12(14(17)20-16-13)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-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one?
ethane;3-(5-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one has a molecular weight of 334.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(5-methylsulfonyl-1H-pyrrol-3-yl)-4-phenyl-2H-1,2-oxazol-5-one is sourced from PubChem (CID 90741376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).