5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H11Cl2NO2S2 — CID 171132384

About 5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 171132384) has the molecular formula C18H11Cl2NO2S2 and a molecular weight of 408.33 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 171132384
• Molecular Formula: C18H11Cl2NO2S2
• Molecular Weight: 408.33 g/mol
• Exact Mass: 406.96
• IUPAC Name: 5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C(=O)N2C(=O)C(=Cc3ccc(Cl)cc3Cl)SC2=S)cc1
• InChI: InChI=1S/C18H11Cl2NO2S2/c1-10-2-4-11(5-3-10)16(22)21-17(23)15(25-18(21)24)8-12-6-7-13(19)9-14(12)20/h2-9H,1H3
• InChIKey: RUGCJBFYZYNVOG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 37.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.33
LogP ≤ 5	5.34
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 171132384) is 5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C(=O)N2C(=O)C(=Cc3ccc(Cl)cc3Cl)SC2=S)cc1.

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

The InChIKey is RUGCJBFYZYNVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2NO2S2/c1-10-2-4-11(5-3-10)16(22)21-17(23)15(25-18(21)24)8-12-6-7-13(19)9-14(12)20/h2-9H,1H3.

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

5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.33 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,4-dichlorophenyl)methylidene]-3-(4-methylbenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 171132384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).