(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H24N2O2S2 — CID 6531639

IUPAC(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(/C=C1\SC(=S)N(CCCC(=O)N2CCCC2)C1=O)=C\c1ccccc1
InChIInChI=1S/C21H24N2O2S2/c1-16(14-17-8-3-2-4-9-17)15-18-20(25)23(21(26)27-18)13-7-10-19(24)22-11-5-6-12-22/h2-4,8-9,14-15H,5-7,10-13H2,1H3/b16-14+,18-15-
InChIKeyWBDBBVMLCKUPAO-BEQKSFQUSA-N
MW400.57 g/mol
LogP4.24
Rot. Bonds6

About (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6531639) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6531639
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(/C=C1\SC(=S)N(CCCC(=O)N2CCCC2)C1=O)=C\c1ccccc1
InChIInChI=1S/C21H24N2O2S2/c1-16(14-17-8-3-2-4-9-17)15-18-20(25)23(21(26)27-18)13-7-10-19(24)22-11-5-6-12-22/h2-4,8-9,14-15H,5-7,10-13H2,1H3/b16-14+,18-15-
InChIKeyWBDBBVMLCKUPAO-BEQKSFQUSA-N
XLogP4.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531739
6-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6997594
(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531700
(5Z)-3-(3-hydroxypropyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409314
N-cyclopentyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4760355
N-cyclopentyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6531647
3-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630489
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
CID 16630551
(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6249735
4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenylphenyl)butanamide
CID 6531637
N-benzyl-6-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16631246

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6531639) is (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(/C=C1\SC(=S)N(CCCC(=O)N2CCCC2)C1=O)=C\c1ccccc1.
What is the InChIKey of (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WBDBBVMLCKUPAO-BEQKSFQUSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-16(14-17-8-3-2-4-9-17)15-18-20(25)23(21(26)27-18)13-7-10-19(24)22-11-5-6-12-22/h2-4,8-9,14-15H,5-7,10-13H2,1H3/b16-14+,18-15-.
What are the key properties of (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 400.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6531639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).