5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one

C13H13NO2S — CID 54120722

IUPAC5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCC(C)N1C(=O)C(=Cc2ccccc2)OC1=S
InChIInChI=1S/C13H13NO2S/c1-9(2)14-12(15)11(16-13(14)17)8-10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyNNMPOPGWJYSCRR-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.58
Rot. Bonds2

About 5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one

5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 54120722) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID54120722
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCC(C)N1C(=O)C(=Cc2ccccc2)OC1=S
InChIInChI=1S/C13H13NO2S/c1-9(2)14-12(15)11(16-13(14)17)8-10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyNNMPOPGWJYSCRR-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one (CID 54120722) is 5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one is CC(C)N1C(=O)C(=Cc2ccccc2)OC1=S.
What is the InChIKey of 5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is NNMPOPGWJYSCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9(2)14-12(15)11(16-13(14)17)8-10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of 5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one?
5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 247.32 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 54120722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).