(5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one

C15H14N2O2S — CID 2179329

IUPAC(5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1C(=O)/C(=C2/C=Cc3ccccc3N2C)OC1=S
InChIInChI=1S/C15H14N2O2S/c1-3-17-14(18)13(19-15(17)20)12-9-8-10-6-4-5-7-11(10)16(12)2/h4-9H,3H2,1-2H3/b13-12+
InChIKeyPCDSJXDRRITFCZ-OUKQBFOZSA-N
MW286.36 g/mol
LogP2.52
Rot. Bonds1

About (5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one

(5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 2179329) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is (5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID2179329
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name(5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1C(=O)/C(=C2/C=Cc3ccccc3N2C)OC1=S
InChIInChI=1S/C15H14N2O2S/c1-3-17-14(18)13(19-15(17)20)12-9-8-10-6-4-5-7-11(10)16(12)2/h4-9H,3H2,1-2H3/b13-12+
InChIKeyPCDSJXDRRITFCZ-OUKQBFOZSA-N
XLogP2.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_J(3)', 'substructure': 'N/A'}, {'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 (5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one (CID 2179329) is (5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one is CCN1C(=O)/C(=C2/C=Cc3ccccc3N2C)OC1=S.
What is the InChIKey of (5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is PCDSJXDRRITFCZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-3-17-14(18)13(19-15(17)20)12-9-8-10-6-4-5-7-11(10)16(12)2/h4-9H,3H2,1-2H3/b13-12+.
What are the key properties of (5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one?
(5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 286.36 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-(1-methylquinolin-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 2179329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).