6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide

C23H21Cl3N2O3S2 — CID 4759080

About 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide

6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide (PubChem CID 4759080) has the molecular formula C23H21Cl3N2O3S2 and a molecular weight of 543.93 g/mol. Its IUPAC name is 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide
• PubChem CID: 4759080
• Molecular Formula: C23H21Cl3N2O3S2
• Molecular Weight: 543.93 g/mol
• Exact Mass: 542.01
• IUPAC Name: 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1
• InChI: InChI=1S/C23H21Cl3N2O3S2/c1-31-15-8-6-14(7-9-15)11-20-22(30)28(23(32)33-20)10-4-2-3-5-21(29)27-19-13-17(25)16(24)12-18(19)26/h6-9,11-13H,2-5,10H2,1H3,(H,27,29)
• InChIKey: QPKSJPQOUYDBJP-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.93
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide?

The IUPAC name of 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide (CID 4759080) is 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide.

What is the SMILES notation for 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide?

The canonical SMILES for 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide is COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1.

What is the InChIKey of 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide?

The InChIKey is QPKSJPQOUYDBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N2O3S2/c1-31-15-8-6-14(7-9-15)11-20-22(30)28(23(32)33-20)10-4-2-3-5-21(29)27-19-13-17(25)16(24)12-18(19)26/h6-9,11-13H,2-5,10H2,1H3,(H,27,29).

What are the key properties of 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide?

6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide has a molecular weight of 543.93 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,5-trichlorophenyl)hexanamide is sourced from PubChem (CID 4759080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).