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

C22H21NO4S3 — CID 2892900

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

[4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 2892900) has the molecular formula C22H21NO4S3 and a molecular weight of 459.61 g/mol. Its IUPAC name is [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
• PubChem CID: 2892900
• Molecular Formula: C22H21NO4S3
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.06
• IUPAC Name: [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
• SMILES: COc1cc(C=C2SC(=S)N(C3CCCCC3)C2=O)ccc1OC(=O)c1cccs1
• InChI: InChI=1S/C22H21NO4S3/c1-26-17-12-14(9-10-16(17)27-21(25)18-8-5-11-29-18)13-19-20(24)23(22(28)30-19)15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7H2,1H3
• InChIKey: QGNMHMHCCKSOFH-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 55.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	5.51
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 [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate?

The IUPAC name of [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 2892900) is [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

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

The canonical SMILES for [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(C=C2SC(=S)N(C3CCCCC3)C2=O)ccc1OC(=O)c1cccs1.

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

The InChIKey is QGNMHMHCCKSOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S3/c1-26-17-12-14(9-10-16(17)27-21(25)18-8-5-11-29-18)13-19-20(24)23(22(28)30-19)15-6-3-2-4-7-15/h5,8-13,15H,2-4,6-7H2,1H3.

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

[4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 459.61 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 2892900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).