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

C25H24ClN3O5S2 — CID 4759527

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

methyl 4-[[3-[6-[2-(2-chlorobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 4759527) has the molecular formula C25H24ClN3O5S2 and a molecular weight of 546.07 g/mol. Its IUPAC name is methyl 4-[[3-[6-[2-(2-chlorobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[6-[2-(2-chlorobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 4759527
• Molecular Formula: C25H24ClN3O5S2
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.08
• IUPAC Name: methyl 4-[[3-[6-[2-(2-chlorobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(C=C2SC(=S)N(CCCCCC(=O)NNC(=O)c3ccccc3Cl)C2=O)cc1
• InChI: InChI=1S/C25H24ClN3O5S2/c1-34-24(33)17-12-10-16(11-13-17)15-20-23(32)29(25(35)36-20)14-6-2-3-9-21(30)27-28-22(31)18-7-4-5-8-19(18)26/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,27,30)(H,28,31)
• InChIKey: WJDQOPIQKHSZCE-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[3-[6-[2-(2-chlorobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 4759527) is methyl 4-[[3-[6-[2-(2-chlorobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[3-[6-[2-(2-chlorobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2SC(=S)N(CCCCCC(=O)NNC(=O)c3ccccc3Cl)C2=O)cc1.

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

The InChIKey is WJDQOPIQKHSZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5S2/c1-34-24(33)17-12-10-16(11-13-17)15-20-23(32)29(25(35)36-20)14-6-2-3-9-21(30)27-28-22(31)18-7-4-5-8-19(18)26/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,27,30)(H,28,31).

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

methyl 4-[[3-[6-[2-(2-chlorobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 546.07 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[6-[2-(2-chlorobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 4759527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).