5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H16ClNO2S2 — CID 3882999

About 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3882999) has the molecular formula C23H16ClNO2S2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3882999
• Molecular Formula: C23H16ClNO2S2
• Molecular Weight: 437.97 g/mol
• Exact Mass: 437.03
• IUPAC Name: 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1c1ccccc1
• InChI: InChI=1S/C23H16ClNO2S2/c24-20-9-5-4-6-17(20)15-27-19-12-10-16(11-13-19)14-21-22(26)25(23(28)29-21)18-7-2-1-3-8-18/h1-14H,15H2
• InChIKey: WUMWEBLODRTFQK-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.97
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3882999) is 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1c1ccccc1.

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

The InChIKey is WUMWEBLODRTFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO2S2/c24-20-9-5-4-6-17(20)15-27-19-12-10-16(11-13-19)14-21-22(26)25(23(28)29-21)18-7-2-1-3-8-18/h1-14H,15H2.

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

5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 437.97 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3882999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).