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

C27H28N2O6S2 — CID 4759476

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

methyl 4-[[3-[6-(4-ethoxycarbonylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 4759476) has the molecular formula C27H28N2O6S2 and a molecular weight of 540.66 g/mol. Its IUPAC name is methyl 4-[[3-[6-(4-ethoxycarbonylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[6-(4-ethoxycarbonylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 4759476
• Molecular Formula: C27H28N2O6S2
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.14
• IUPAC Name: methyl 4-[[3-[6-(4-ethoxycarbonylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C(=Cc3ccc(C(=O)OC)cc3)SC2=S)cc1
• InChI: InChI=1S/C27H28N2O6S2/c1-3-35-26(33)20-12-14-21(15-13-20)28-23(30)7-5-4-6-16-29-24(31)22(37-27(29)36)17-18-8-10-19(11-9-18)25(32)34-2/h8-15,17H,3-7,16H2,1-2H3,(H,28,30)
• InChIKey: OEASNPCCICSKQJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	5.05
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[3-[6-(4-ethoxycarbonylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 4759476) is methyl 4-[[3-[6-(4-ethoxycarbonylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[3-[6-(4-ethoxycarbonylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C(=Cc3ccc(C(=O)OC)cc3)SC2=S)cc1.

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

The InChIKey is OEASNPCCICSKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S2/c1-3-35-26(33)20-12-14-21(15-13-20)28-23(30)7-5-4-6-16-29-24(31)22(37-27(29)36)17-18-8-10-19(11-9-18)25(32)34-2/h8-15,17H,3-7,16H2,1-2H3,(H,28,30).

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

methyl 4-[[3-[6-(4-ethoxycarbonylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 540.66 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[6-(4-ethoxycarbonylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 4759476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).