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

C24H25N3O6S3 — CID 4759538

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

methyl 4-[[3-[6-[2-(benzenesulfonyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 4759538) has the molecular formula C24H25N3O6S3 and a molecular weight of 547.68 g/mol. Its IUPAC name is methyl 4-[[3-[6-[2-(benzenesulfonyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[6-[2-(benzenesulfonyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 4759538
• Molecular Formula: C24H25N3O6S3
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.09
• IUPAC Name: methyl 4-[[3-[6-[2-(benzenesulfonyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(C=C2SC(=S)N(CCCCCC(=O)NNS(=O)(=O)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C24H25N3O6S3/c1-33-23(30)18-13-11-17(12-14-18)16-20-22(29)27(24(34)35-20)15-7-3-6-10-21(28)25-26-36(31,32)19-8-4-2-5-9-19/h2,4-5,8-9,11-14,16,26H,3,6-7,10,15H2,1H3,(H,25,28)
• InChIKey: ZEXXTKUVSQCRPD-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of methyl 4-[[3-[6-[2-(benzenesulfonyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 4759538) is methyl 4-[[3-[6-[2-(benzenesulfonyl)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-(benzenesulfonyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for methyl 4-[[3-[6-[2-(benzenesulfonyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2SC(=S)N(CCCCCC(=O)NNS(=O)(=O)c3ccccc3)C2=O)cc1.

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

The InChIKey is ZEXXTKUVSQCRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S3/c1-33-23(30)18-13-11-17(12-14-18)16-20-22(29)27(24(34)35-20)15-7-3-6-10-21(28)25-26-36(31,32)19-8-4-2-5-9-19/h2,4-5,8-9,11-14,16,26H,3,6-7,10,15H2,1H3,(H,25,28).

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

methyl 4-[[3-[6-[2-(benzenesulfonyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 547.68 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[6-[2-(benzenesulfonyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 4759538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).