methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

C24H24N2O4S2 — CID 6203839

About methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 6203839) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 6203839
• Molecular Formula: C24H24N2O4S2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.12
• IUPAC Name: methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C24H24N2O4S2/c1-30-23(29)18-13-11-17(12-14-18)16-20-22(28)26(24(31)32-20)15-7-3-6-10-21(27)25-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,25,27)/b20-16-
• InChIKey: ZELDFKFASNCECA-SILNSSARSA-N
• XLogP: 4.87
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 6203839) is methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccccc3)C2=O)cc1.

What is the InChIKey of methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is ZELDFKFASNCECA-SILNSSARSA-N. The full InChI is InChI=1S/C24H24N2O4S2/c1-30-23(29)18-13-11-17(12-14-18)16-20-22(28)26(24(31)32-20)15-7-3-6-10-21(27)25-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,25,27)/b20-16-.

What are the key properties of methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 468.60 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 6203839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).