(5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H22N4OS2 — CID 2373249

IUPAC(5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2N2CCCC2)SC1=S
InChIInChI=1S/C20H22N4OS2/c1-3-23-19(25)17(27-20(23)26)13-16-14(2)21-24(15-9-5-4-6-10-15)18(16)22-11-7-8-12-22/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/b17-13+
InChIKeyJXTGGXIIBVBCFE-GHRIWEEISA-N
MW398.56 g/mol
LogP4.00
Rot. Bonds4

About (5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2373249) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2373249
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name(5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2N2CCCC2)SC1=S
InChIInChI=1S/C20H22N4OS2/c1-3-23-19(25)17(27-20(23)26)13-16-14(2)21-24(15-9-5-4-6-10-15)18(16)22-11-7-8-12-22/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/b17-13+
InChIKeyJXTGGXIIBVBCFE-GHRIWEEISA-N
XLogP4.00
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40722890
1-ethyl-5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 6316094
(5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 8832575
2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71574991
6-(azepan-1-yl)-5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 6316264
1-ethyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 23429364
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3895030
(5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6370906
3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3266704
(5Z)-3-(2-phenylethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2186829
5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 6316096

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2373249) is (5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2N2CCCC2)SC1=S.
What is the InChIKey of (5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JXTGGXIIBVBCFE-GHRIWEEISA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-3-23-19(25)17(27-20(23)26)13-16-14(2)21-24(15-9-5-4-6-10-15)18(16)22-11-7-8-12-22/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/b17-13+.
What are the key properties of (5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 398.56 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2373249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).