6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide

C32H36N4O4S4 — CID 6387740

About 6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide

6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide (PubChem CID 6387740) has the molecular formula C32H36N4O4S4 and a molecular weight of 668.93 g/mol. Its IUPAC name is 6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
• PubChem CID: 6387740
• Molecular Formula: C32H36N4O4S4
• Molecular Weight: 668.93 g/mol
• Exact Mass: 668.16
• IUPAC Name: 6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide
• SMILES: Cc1ccc(NC(=O)CCCCCN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)Nc4ccc(C)cc4)C3=O)SC2=S)cc1
• InChI: InChI=1S/C32H36N4O4S4/c1-21-11-15-23(16-12-21)33-25(37)9-5-3-7-19-35-29(39)27(43-31(35)41)28-30(40)36(32(42)44-28)20-8-4-6-10-26(38)34-24-17-13-22(2)14-18-24/h11-18H,3-10,19-20H2,1-2H3,(H,33,37)(H,34,38)/b28-27+
• InChIKey: RLRAVMIHVXJJQE-BYYHNAKLSA-N
• XLogP: 6.93
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.93
LogP ≤ 5	6.93
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide?

The IUPAC name of 6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide (CID 6387740) is 6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide.

What is the SMILES notation for 6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide?

The canonical SMILES for 6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide is Cc1ccc(NC(=O)CCCCCN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)Nc4ccc(C)cc4)C3=O)SC2=S)cc1.

What is the InChIKey of 6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide?

The InChIKey is RLRAVMIHVXJJQE-BYYHNAKLSA-N. The full InChI is InChI=1S/C32H36N4O4S4/c1-21-11-15-23(16-12-21)33-25(37)9-5-3-7-19-35-29(39)27(43-31(35)41)28-30(40)36(32(42)44-28)20-8-4-6-10-26(38)34-24-17-13-22(2)14-18-24/h11-18H,3-10,19-20H2,1-2H3,(H,33,37)(H,34,38)/b28-27+.

What are the key properties of 6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide?

6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide has a molecular weight of 668.93 g/mol, XLogP of 6.93, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5E)-5-[3-[6-(4-methylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)hexanamide is sourced from PubChem (CID 6387740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).