5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione

C20H18N2O4S — CID 4240398

About 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione

5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4240398) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4240398
• Molecular Formula: C20H18N2O4S
• Molecular Weight: 382.44 g/mol
• Exact Mass: 382.10
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(NCN2C(=O)SC(=Cc3ccc4c(c3)OCO4)C2=O)c(C)c1
• InChI: InChI=1S/C20H18N2O4S/c1-12-3-5-15(13(2)7-12)21-10-22-19(23)18(27-20(22)24)9-14-4-6-16-17(8-14)26-11-25-16/h3-9,21H,10-11H2,1-2H3
• InChIKey: OELRMTBSBJKCSB-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.44
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione (CID 4240398) is 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(NCN2C(=O)SC(=Cc3ccc4c(c3)OCO4)C2=O)c(C)c1.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is OELRMTBSBJKCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-12-3-5-15(13(2)7-12)21-10-22-19(23)18(27-20(22)24)9-14-4-6-16-17(8-14)26-11-25-16/h3-9,21H,10-11H2,1-2H3.

What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione?

5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 382.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2,4-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4240398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).