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

C24H24Cl2N2O4S2 — CID 4759195

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

N-(3,4-dichlorophenyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 4759195) has the molecular formula C24H24Cl2N2O4S2 and a molecular weight of 539.51 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 4759195
• Molecular Formula: C24H24Cl2N2O4S2
• Molecular Weight: 539.51 g/mol
• Exact Mass: 538.06
• IUPAC Name: N-(3,4-dichlorophenyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C24H24Cl2N2O4S2/c1-31-19-10-7-15(12-20(19)32-2)13-21-23(30)28(24(33)34-21)11-5-3-4-6-22(29)27-16-8-9-17(25)18(26)14-16/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,29)
• InChIKey: JZBTWPQVDGAKSO-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-(3,4-dichlorophenyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-(3,4-dichlorophenyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 4759195) is N-(3,4-dichlorophenyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

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

The canonical SMILES for N-(3,4-dichlorophenyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is COc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1OC.

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

The InChIKey is JZBTWPQVDGAKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O4S2/c1-31-19-10-7-15(12-20(19)32-2)13-21-23(30)28(24(33)34-21)11-5-3-4-6-22(29)27-16-8-9-17(25)18(26)14-16/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,29).

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

N-(3,4-dichlorophenyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 539.51 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 4759195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).