(5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

C13H18N2O2S — CID 6365453

IUPAC(5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1C(=O)/C(=C(C)\C=C2\CCCN2C)OC1=S
InChIInChI=1S/C13H18N2O2S/c1-4-15-12(16)11(17-13(15)18)9(2)8-10-6-5-7-14(10)3/h8H,4-7H2,1-3H3/b10-8-,11-9+
InChIKeyLEOSWUSPSSGMKS-PNQPDEHRSA-N
MW266.37 g/mol
LogP2.03
Rot. Bonds2

About (5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

(5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 6365453) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID6365453
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1C(=O)/C(=C(C)\C=C2\CCCN2C)OC1=S
InChIInChI=1S/C13H18N2O2S/c1-4-15-12(16)11(17-13(15)18)9(2)8-10-6-5-7-14(10)3/h8H,4-7H2,1-3H3/b10-8-,11-9+
InChIKeyLEOSWUSPSSGMKS-PNQPDEHRSA-N
XLogP2.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.03
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 (5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (CID 6365453) is (5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is CCN1C(=O)/C(=C(C)\C=C2\CCCN2C)OC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is LEOSWUSPSSGMKS-PNQPDEHRSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-15-12(16)11(17-13(15)18)9(2)8-10-6-5-7-14(10)3/h8H,4-7H2,1-3H3/b10-8-,11-9+.
What are the key properties of (5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
(5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 266.37 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(1Z)-1-(1-methylpyrrolidin-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 6365453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).