3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid

C22H21NO4S2 — CID 126333226

About 3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid

3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid (PubChem CID 126333226) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid
• PubChem CID: 126333226
• Molecular Formula: C22H21NO4S2
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.09
• IUPAC Name: 3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)o1
• InChI: InChI=1S/C22H21NO4S2/c1-13-7-8-14(21(25)26)11-17(13)18-10-9-16(27-18)12-19-20(24)23(22(28)29-19)15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,25,26)/b19-12+
• InChIKey: HQITXZIBQTWJQD-XDHOZWIPSA-N
• XLogP: 5.49
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', '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 3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid?

The IUPAC name of 3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid (CID 126333226) is 3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid.

What is the SMILES notation for 3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid?

The canonical SMILES for 3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)o1.

What is the InChIKey of 3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid?

The InChIKey is HQITXZIBQTWJQD-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-13-7-8-14(21(25)26)11-17(13)18-10-9-16(27-18)12-19-20(24)23(22(28)29-19)15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,25,26)/b19-12+.

What are the key properties of 3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid?

3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid has a molecular weight of 427.55 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 126333226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).