4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide

C25H23N3O2S3 — CID 2248066

About 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide

4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide (PubChem CID 2248066) has the molecular formula C25H23N3O2S3 and a molecular weight of 493.68 g/mol. Its IUPAC name is 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
• PubChem CID: 2248066
• Molecular Formula: C25H23N3O2S3
• Molecular Weight: 493.68 g/mol
• Exact Mass: 493.10
• IUPAC Name: 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
• SMILES: Cc1cccc(Cc2cnc(NC(=O)CCCN3C(=O)/C(=C\c4ccccc4)SC3=S)s2)c1
• InChI: InChI=1S/C25H23N3O2S3/c1-17-7-5-10-19(13-17)14-20-16-26-24(32-20)27-22(29)11-6-12-28-23(30)21(33-25(28)31)15-18-8-3-2-4-9-18/h2-5,7-10,13,15-16H,6,11-12,14H2,1H3,(H,26,27,29)/b21-15+
• InChIKey: MTMATHVXUPBIHD-RCCKNPSSSA-N
• XLogP: 5.66
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.68
LogP ≤ 5	5.66
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide (CID 2248066) is 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide.

What is the SMILES notation for 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide?

The canonical SMILES for 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide is Cc1cccc(Cc2cnc(NC(=O)CCCN3C(=O)/C(=C\c4ccccc4)SC3=S)s2)c1.

What is the InChIKey of 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide?

The InChIKey is MTMATHVXUPBIHD-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H23N3O2S3/c1-17-7-5-10-19(13-17)14-20-16-26-24(32-20)27-22(29)11-6-12-28-23(30)21(33-25(28)31)15-18-8-3-2-4-9-18/h2-5,7-10,13,15-16H,6,11-12,14H2,1H3,(H,26,27,29)/b21-15+.

What are the key properties of 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide?

4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide has a molecular weight of 493.68 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 2248066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).