5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

C18H13NO4S — CID 3697934

IUPAC5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c(cc1C=C1SC(=O)N(c3ccccc3)C1=O)OCO2
InChIInChI=1S/C18H13NO4S/c1-11-7-14-15(23-10-22-14)8-12(11)9-16-17(20)19(18(21)24-16)13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyWJWXPZOOYSFYEI-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.96
Rot. Bonds2

About 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 3697934) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
PubChem CID3697934
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c(cc1C=C1SC(=O)N(c3ccccc3)C1=O)OCO2
InChIInChI=1S/C18H13NO4S/c1-11-7-14-15(23-10-22-14)8-12(11)9-16-17(20)19(18(21)24-16)13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyWJWXPZOOYSFYEI-UHFFFAOYSA-N
XLogP3.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione 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

5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 4982704
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583518
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 2255092
5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2939296
(5E)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243824
(5Z)-5-[(2-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2251958
(5Z)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583555
5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1203684
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2262190
5-[(2,3-dichlorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1362614
5-[(2-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1355881
(5E)-5-ethylidene-3-phenyl-1,3-thiazolidine-2,4-dione
CID 21364380

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 3697934) is 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is Cc1cc2c(cc1C=C1SC(=O)N(c3ccccc3)C1=O)OCO2.
What is the InChIKey of 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
The InChIKey is WJWXPZOOYSFYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S/c1-11-7-14-15(23-10-22-14)8-12(11)9-16-17(20)19(18(21)24-16)13-5-3-2-4-6-13/h2-9H,10H2,1H3.
What are the key properties of 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?
5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 339.37 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3697934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).