[3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate

C22H15NO3S3 — CID 1295273

About [3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate

[3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 1295273) has the molecular formula C22H15NO3S3 and a molecular weight of 437.57 g/mol. Its IUPAC name is [3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
• PubChem CID: 1295273
• Molecular Formula: C22H15NO3S3
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.02
• IUPAC Name: [3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
• SMILES: Cc1cccc(N2C(=O)C(=Cc3cccc(OC(=O)c4cccs4)c3)SC2=S)c1
• InChI: InChI=1S/C22H15NO3S3/c1-14-5-2-7-16(11-14)23-20(24)19(29-22(23)27)13-15-6-3-8-17(12-15)26-21(25)18-9-4-10-28-18/h2-13H,1H3
• InChIKey: PAJPMQJSMJHLGD-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 46.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate?

The IUPAC name of [3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate (CID 1295273) is [3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate.

What is the SMILES notation for [3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate?

The canonical SMILES for [3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate is Cc1cccc(N2C(=O)C(=Cc3cccc(OC(=O)c4cccs4)c3)SC2=S)c1.

What is the InChIKey of [3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate?

The InChIKey is PAJPMQJSMJHLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3S3/c1-14-5-2-7-16(11-14)23-20(24)19(29-22(23)27)13-15-6-3-8-17(12-15)26-21(25)18-9-4-10-28-18/h2-13H,1H3.

What are the key properties of [3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate?

[3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1295273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).