(5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

C13H14N2O2S — CID 3235580

IUPAC(5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1C(=O)/C(=C/N(C)c2ccccc2)OC1=S
InChIInChI=1S/C13H14N2O2S/c1-3-15-12(16)11(17-13(15)18)9-14(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9-
InChIKeyXGSVSNJXIXEAEW-LUAWRHEFSA-N
MW262.33 g/mol
LogP2.13
Rot. Bonds3

About (5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

(5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 3235580) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID3235580
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1C(=O)/C(=C/N(C)c2ccccc2)OC1=S
InChIInChI=1S/C13H14N2O2S/c1-3-15-12(16)11(17-13(15)18)9-14(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9-
InChIKeyXGSVSNJXIXEAEW-LUAWRHEFSA-N
XLogP2.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (CID 3235580) is (5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is CCN1C(=O)/C(=C/N(C)c2ccccc2)OC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is XGSVSNJXIXEAEW-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-3-15-12(16)11(17-13(15)18)9-14(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b11-9-.
What are the key properties of (5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
(5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 262.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[(N-methylanilino)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 3235580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).