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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Related Compounds

(2Z)-2-[(5Z)-5-[(2,6-difluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2365989
(2E)-2-[(5Z)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 2312086
(2Z)-2-[(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2113137
2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide
CID 91372698
2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 4969056
(2Z)-2-[(5E)-3-(furan-2-ylmethyl)-5-[(5-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2554125
(2E)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-3-(3-methoxypropyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 2374780
2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 6079740
(2Z)-2-[(5E)-5-benzylidene-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 18207005
(2Z)-2-[(5E)-5-benzylidene-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 18209549
(2Z)-2-[(5Z)-3-ethyl-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 17405491
(2Z)-2-cyano-N-(furan-2-ylmethyl)-2-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]acetamide
CID 2419427

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).