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

C22H15NO3S3 — CID 1298075

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

[3-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate (PubChem CID 1298075) has the molecular formula C22H15NO3S3 and a molecular weight of 437.57 g/mol. Its IUPAC name is [3-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [3-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
• PubChem CID: 1298075
• Molecular Formula: C22H15NO3S3
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.02
• IUPAC Name: [3-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate
• SMILES: O=C(Oc1cccc(C=C2SC(=S)N(Cc3ccccc3)C2=O)c1)c1cccs1
• InChI: InChI=1S/C22H15NO3S3/c24-20-19(29-22(27)23(20)14-15-6-2-1-3-7-15)13-16-8-4-9-17(12-16)26-21(25)18-10-5-11-28-18/h1-13H,14H2
• InChIKey: YFBNGNLLWVASRC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 46.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	5.37
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-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate?

The IUPAC name of [3-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate (CID 1298075) is [3-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate.

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

The canonical SMILES for [3-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate is O=C(Oc1cccc(C=C2SC(=S)N(Cc3ccccc3)C2=O)c1)c1cccs1.

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

The InChIKey is YFBNGNLLWVASRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3S3/c24-20-19(29-22(27)23(20)14-15-6-2-1-3-7-15)13-16-8-4-9-17(12-16)26-21(25)18-10-5-11-28-18/h1-13H,14H2.

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

[3-[(3-benzyl-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 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1298075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).