N-(3,4-dimethylphenyl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide

C22H24N2O2S3 — CID 4502692

About N-(3,4-dimethylphenyl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide

N-(3,4-dimethylphenyl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 4502692) has the molecular formula C22H24N2O2S3 and a molecular weight of 444.65 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 4502692
• Molecular Formula: C22H24N2O2S3
• Molecular Weight: 444.65 g/mol
• Exact Mass: 444.10
• IUPAC Name: N-(3,4-dimethylphenyl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
• SMILES: Cc1ccc(NC(=O)CCCCCN2C(=O)C(=Cc3cccs3)SC2=S)cc1C
• InChI: InChI=1S/C22H24N2O2S3/c1-15-9-10-17(13-16(15)2)23-20(25)8-4-3-5-11-24-21(26)19(29-22(24)27)14-18-7-6-12-28-18/h6-7,9-10,12-14H,3-5,8,11H2,1-2H3,(H,23,25)
• InChIKey: FKBBJWKFXANQHP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.65
LogP ≤ 5	5.77
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': '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-dimethylphenyl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-(3,4-dimethylphenyl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide (CID 4502692) is N-(3,4-dimethylphenyl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide is Cc1ccc(NC(=O)CCCCCN2C(=O)C(=Cc3cccs3)SC2=S)cc1C.

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

The InChIKey is FKBBJWKFXANQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S3/c1-15-9-10-17(13-16(15)2)23-20(25)8-4-3-5-11-24-21(26)19(29-22(24)27)14-18-7-6-12-28-18/h6-7,9-10,12-14H,3-5,8,11H2,1-2H3,(H,23,25).

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

N-(3,4-dimethylphenyl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 444.65 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 4502692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).