3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile

C18H17N3O2S2 — CID 3432236

IUPAC3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile
SMILESC=CCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2cccs2)c1=O
InChIInChI=1S/C18H17N3O2S2/c1-2-7-21-17(23)15(11-13-6-5-10-24-13)25-18(21)14(12-19)16(22)20-8-3-4-9-20/h2,5-6,10-11H,1,3-4,7-9H2
InChIKeyZLNVBJFECJRWLT-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.28
Rot. Bonds4

About 3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile

3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 3432236) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile
PubChem CID3432236
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile
SMILESC=CCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2cccs2)c1=O
InChIInChI=1S/C18H17N3O2S2/c1-2-7-21-17(23)15(11-13-6-5-10-24-13)25-18(21)14(12-19)16(22)20-8-3-4-9-20/h2,5-6,10-11H,1,3-4,7-9H2
InChIKeyZLNVBJFECJRWLT-UHFFFAOYSA-N
XLogP1.28
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of 3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile (CID 3432236) is 3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for 3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for 3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile is C=CCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2cccs2)c1=O.
What is the InChIKey of 3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is ZLNVBJFECJRWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-2-7-21-17(23)15(11-13-6-5-10-24-13)25-18(21)14(12-19)16(22)20-8-3-4-9-20/h2,5-6,10-11H,1,3-4,7-9H2.
What are the key properties of 3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile?
3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 371.49 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 3432236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).