(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H22N2O4S2 — CID 7559760

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1
InChIInChI=1S/C20H22N2O4S2/c1-13-4-7-21(8-5-13)18(23)6-9-22-19(24)17(28-20(22)27)11-14-2-3-15-16(10-14)26-12-25-15/h2-3,10-11,13H,4-9,12H2,1H3/b17-11-
InChIKeyRQJMKZNXOUUMPG-BOPFTXTBSA-N
MW418.54 g/mol
LogP3.27
Rot. Bonds4

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7559760) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID7559760
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1
InChIInChI=1S/C20H22N2O4S2/c1-13-4-7-21(8-5-13)18(23)6-9-22-19(24)17(28-20(22)27)11-14-2-3-15-16(10-14)26-12-25-15/h2-3,10-11,13H,4-9,12H2,1H3/b17-11-
InChIKeyRQJMKZNXOUUMPG-BOPFTXTBSA-N
XLogP3.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.27
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'}

Analyze (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 5350118
5-(1,3-benzodioxol-5-ylmethylidene)-3-[6-(4-benzylpiperidin-1-yl)-6-oxohexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759353
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
5-[(4-methylphenyl)methylidene]-3-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3718724
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53441167
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)hexanamide
CID 4759364
3-(2-aminoethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 53441166
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-cyclohexylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929882
N-(1-adamantyl)-3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 92914078
3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide
CID 1383504
5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-oxo-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171146001
propyl 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 4758738

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7559760) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RQJMKZNXOUUMPG-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-13-4-7-21(8-5-13)18(23)6-9-22-19(24)17(28-20(22)27)11-14-2-3-15-16(10-14)26-12-25-15/h2-3,10-11,13H,4-9,12H2,1H3/b17-11-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 418.54 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7559760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).