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

C24H23N3O6S2 — CID 6203885

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

methyl 4-[(Z)-[3-[6-(4-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 6203885) has the molecular formula C24H23N3O6S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is methyl 4-[(Z)-[3-[6-(4-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-[3-[6-(4-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 6203885
• Molecular Formula: C24H23N3O6S2
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.10
• IUPAC Name: methyl 4-[(Z)-[3-[6-(4-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C24H23N3O6S2/c1-33-23(30)17-8-6-16(7-9-17)15-20-22(29)26(24(34)35-20)14-4-2-3-5-21(28)25-18-10-12-19(13-11-18)27(31)32/h6-13,15H,2-5,14H2,1H3,(H,25,28)/b20-15-
• InChIKey: VMEVDDMTSCTRSO-HKWRFOASSA-N
• XLogP: 4.78
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(Z)-[3-[6-(4-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 6203885) is methyl 4-[(Z)-[3-[6-(4-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[(Z)-[3-[6-(4-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc1.

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

The InChIKey is VMEVDDMTSCTRSO-HKWRFOASSA-N. The full InChI is InChI=1S/C24H23N3O6S2/c1-33-23(30)17-8-6-16(7-9-17)15-20-22(29)26(24(34)35-20)14-4-2-3-5-21(28)25-18-10-12-19(13-11-18)27(31)32/h6-13,15H,2-5,14H2,1H3,(H,25,28)/b20-15-.

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

methyl 4-[(Z)-[3-[6-(4-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 513.60 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-[3-[6-(4-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 6203885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).