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

C23H17NO4S3 — CID 1329109

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

[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 1329109) has the molecular formula C23H17NO4S3 and a molecular weight of 467.59 g/mol. Its IUPAC name is [2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
• PubChem CID: 1329109
• Molecular Formula: C23H17NO4S3
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.03
• IUPAC Name: [2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate
• SMILES: COc1cc(C=C2SC(=S)N(c3ccccc3C)C2=O)ccc1OC(=O)c1cccs1
• InChI: InChI=1S/C23H17NO4S3/c1-14-6-3-4-7-16(14)24-21(25)20(31-23(24)29)13-15-9-10-17(18(12-15)27-2)28-22(26)19-8-5-11-30-19/h3-13H,1-2H3
• InChIKey: GNGIIGHDDBSOMQ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 55.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate (CID 1329109) is [2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate.

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

The canonical SMILES for [2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate is COc1cc(C=C2SC(=S)N(c3ccccc3C)C2=O)ccc1OC(=O)c1cccs1.

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

The InChIKey is GNGIIGHDDBSOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4S3/c1-14-6-3-4-7-16(14)24-21(25)20(31-23(24)29)13-15-9-10-17(18(12-15)27-2)28-22(26)19-8-5-11-30-19/h3-13H,1-2H3.

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

[2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1329109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).