(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H15Cl2NO4S2 — CID 126355084

About (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126355084) has the molecular formula C24H15Cl2NO4S2 and a molecular weight of 516.43 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126355084
• Molecular Formula: C24H15Cl2NO4S2
• Molecular Weight: 516.43 g/mol
• Exact Mass: 514.98
• IUPAC Name: (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)SC(=S)N1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H15Cl2NO4S2/c25-16-5-4-15(19(26)10-16)12-29-18-3-1-2-14(8-18)9-22-23(28)27(24(32)33-22)17-6-7-20-21(11-17)31-13-30-20/h1-11H,12-13H2/b22-9+
• InChIKey: VHPUMEJTEQUPPE-LSFURLLWSA-N
• XLogP: 6.71
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
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 (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126355084) is (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)SC(=S)N1c1ccc2c(c1)OCO2.

What is the InChIKey of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VHPUMEJTEQUPPE-LSFURLLWSA-N. The full InChI is InChI=1S/C24H15Cl2NO4S2/c25-16-5-4-15(19(26)10-16)12-29-18-3-1-2-14(8-18)9-22-23(28)27(24(32)33-22)17-6-7-20-21(11-17)31-13-30-20/h1-11H,12-13H2/b22-9+.

What are the key properties of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 516.43 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126355084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).