N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

C23H22Cl2N2O2S2 — CID 6203356

About N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 6203356) has the molecular formula C23H22Cl2N2O2S2 and a molecular weight of 493.48 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 6203356
• Molecular Formula: C23H22Cl2N2O2S2
• Molecular Weight: 493.48 g/mol
• Exact Mass: 492.05
• IUPAC Name: N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3cccc(Cl)c3Cl)C2=O)cc1
• InChI: InChI=1S/C23H22Cl2N2O2S2/c1-15-9-11-16(12-10-15)14-19-22(29)27(23(30)31-19)13-4-2-3-8-20(28)26-18-7-5-6-17(24)21(18)25/h5-7,9-12,14H,2-4,8,13H2,1H3,(H,26,28)/b19-14-
• InChIKey: WLHRNEGODIOYJK-RGEXLXHISA-N
• XLogP: 6.70
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.48
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 6203356) is N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

What is the SMILES notation for N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The canonical SMILES for N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3cccc(Cl)c3Cl)C2=O)cc1.

What is the InChIKey of N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The InChIKey is WLHRNEGODIOYJK-RGEXLXHISA-N. The full InChI is InChI=1S/C23H22Cl2N2O2S2/c1-15-9-11-16(12-10-15)14-19-22(29)27(23(30)31-19)13-4-2-3-8-20(28)26-18-7-5-6-17(24)21(18)25/h5-7,9-12,14H,2-4,8,13H2,1H3,(H,26,28)/b19-14-.

What are the key properties of N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 493.48 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dichlorophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 6203356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).