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

C24H23ClN2O4S2 — CID 4759456

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

methyl 4-[[3-[6-(3-chloroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 4759456) has the molecular formula C24H23ClN2O4S2 and a molecular weight of 503.05 g/mol. Its IUPAC name is methyl 4-[[3-[6-(3-chloroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[6-(3-chloroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 4759456
• Molecular Formula: C24H23ClN2O4S2
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.08
• IUPAC Name: methyl 4-[[3-[6-(3-chloroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3cccc(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C24H23ClN2O4S2/c1-31-23(30)17-11-9-16(10-12-17)14-20-22(29)27(24(32)33-20)13-4-2-3-8-21(28)26-19-7-5-6-18(25)15-19/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,26,28)
• InChIKey: BTNBPIIGNJHHMD-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	5.53
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-[[3-[6-(3-chloroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[[3-[6-(3-chloroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 4759456) is methyl 4-[[3-[6-(3-chloroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[3-[6-(3-chloroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3cccc(Cl)c3)C2=O)cc1.

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

The InChIKey is BTNBPIIGNJHHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S2/c1-31-23(30)17-11-9-16(10-12-17)14-20-22(29)27(24(32)33-20)13-4-2-3-8-21(28)26-19-7-5-6-18(25)15-19/h5-7,9-12,14-15H,2-4,8,13H2,1H3,(H,26,28).

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

methyl 4-[[3-[6-(3-chloroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 503.05 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[6-(3-chloroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 4759456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).