5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H17ClN2O2S3 — CID 3409846

About 5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3409846) has the molecular formula C25H17ClN2O2S3 and a molecular weight of 509.08 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3409846
• Molecular Formula: C25H17ClN2O2S3
• Molecular Weight: 509.08 g/mol
• Exact Mass: 508.01
• IUPAC Name: 5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccccc2Cl)SC(=S)N1CCC(=O)N1c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C25H17ClN2O2S3/c26-17-8-2-1-7-16(17)15-22-24(30)27(25(31)33-22)14-13-23(29)28-18-9-3-5-11-20(18)32-21-12-6-4-10-19(21)28/h1-12,15H,13-14H2
• InChIKey: LOTIVPIHDFXMIG-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 40.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.08
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3409846) is 5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccccc2Cl)SC(=S)N1CCC(=O)N1c2ccccc2Sc2ccccc21.

What is the InChIKey of 5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LOTIVPIHDFXMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O2S3/c26-17-8-2-1-7-16(17)15-22-24(30)27(25(31)33-22)14-13-23(29)28-18-9-3-5-11-20(18)32-21-12-6-4-10-19(21)28/h1-12,15H,13-14H2.

What are the key properties of 5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 509.08 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorophenyl)methylidene]-3-(3-oxo-3-phenothiazin-10-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3409846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).