3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one

C16H11NO2S — CID 71391559

IUPAC3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)C1=CSc1ccccc1
InChIInChI=1S/C16H11NO2S/c18-16-14(11-20-13-9-5-2-6-10-13)15(17-19-16)12-7-3-1-4-8-12/h1-11H
InChIKeyKDDLJSCKSOFURP-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.62
Rot. Bonds3

About 3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one

3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one (PubChem CID 71391559) has the molecular formula C16H11NO2S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one
PubChem CID71391559
Molecular FormulaC16H11NO2S
Molecular Weight281.34 g/mol
Exact Mass281.05
IUPAC Name3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)C1=CSc1ccccc1
InChIInChI=1S/C16H11NO2S/c18-16-14(11-20-13-9-5-2-6-10-13)15(17-19-16)12-7-3-1-4-8-12/h1-11H
InChIKeyKDDLJSCKSOFURP-UHFFFAOYSA-N
XLogP3.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one?
The IUPAC name of 3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one (CID 71391559) is 3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one.
What is the SMILES notation for 3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one?
The canonical SMILES for 3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)C1=CSc1ccccc1.
What is the InChIKey of 3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one?
The InChIKey is KDDLJSCKSOFURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2S/c18-16-14(11-20-13-9-5-2-6-10-13)15(17-19-16)12-7-3-1-4-8-12/h1-11H.
What are the key properties of 3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one?
3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one has a molecular weight of 281.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(phenylsulfanylmethylidene)-1,2-oxazol-5-one is sourced from PubChem (CID 71391559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).