4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid

C22H21NO4S3 — CID 24775363

About 4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid

4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 24775363) has the molecular formula C22H21NO4S3 and a molecular weight of 459.61 g/mol. Its IUPAC name is 4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 24775363
• Molecular Formula: C22H21NO4S3
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.06
• IUPAC Name: 4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: CSc1ccc(-c2ccc(/C=C3/SC(=S)N(C4CCC(C(=O)O)CC4)C3=O)o2)cc1
• InChI: InChI=1S/C22H21NO4S3/c1-29-17-9-4-13(5-10-17)18-11-8-16(27-18)12-19-20(24)23(22(28)30-19)15-6-2-14(3-7-15)21(25)26/h4-5,8-12,14-15H,2-3,6-7H2,1H3,(H,25,26)/b19-12+
• InChIKey: GMERIQJTZLIDPG-XDHOZWIPSA-N
• XLogP: 5.51
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• 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	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-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 24775363) is 4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is CSc1ccc(-c2ccc(/C=C3/SC(=S)N(C4CCC(C(=O)O)CC4)C3=O)o2)cc1.

What is the InChIKey of 4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is GMERIQJTZLIDPG-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H21NO4S3/c1-29-17-9-4-13(5-10-17)18-11-8-16(27-18)12-19-20(24)23(22(28)30-19)15-6-2-14(3-7-15)21(25)26/h4-5,8-12,14-15H,2-3,6-7H2,1H3,(H,25,26)/b19-12+.

What are the key properties of 4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid?

4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 459.61 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24775363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).