4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide

C22H16ClF3N2O4S2 — CID 4758614

About 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide

4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide (PubChem CID 4758614) has the molecular formula C22H16ClF3N2O4S2 and a molecular weight of 528.96 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
• PubChem CID: 4758614
• Molecular Formula: C22H16ClF3N2O4S2
• Molecular Weight: 528.96 g/mol
• Exact Mass: 528.02
• IUPAC Name: 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
• SMILES: O=C(CCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H16ClF3N2O4S2/c23-15-5-4-13(10-14(15)22(24,25)26)27-19(29)2-1-7-28-20(30)18(34-21(28)33)9-12-3-6-16-17(8-12)32-11-31-16/h3-6,8-10H,1-2,7,11H2,(H,27,29)
• InChIKey: BIUHTYCVPDZHHT-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.96
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide?

The IUPAC name of 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide (CID 4758614) is 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide.

What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide?

The canonical SMILES for 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide is O=C(CCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide?

The InChIKey is BIUHTYCVPDZHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O4S2/c23-15-5-4-13(10-14(15)22(24,25)26)27-19(29)2-1-7-28-20(30)18(34-21(28)33)9-12-3-6-16-17(8-12)32-11-31-16/h3-6,8-10H,1-2,7,11H2,(H,27,29).

What are the key properties of 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide?

4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 528.96 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 4758614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).