4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C24H19NO4S2 — CID 135187285

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

4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 135187285) has the molecular formula C24H19NO4S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 135187285
• Molecular Formula: C24H19NO4S2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.08
• IUPAC Name: 4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: Cc1ccc(CN2C(=O)C(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)SC2=S)cc1C
• InChI: InChI=1S/C24H19NO4S2/c1-14-3-4-16(11-15(14)2)13-25-22(26)21(31-24(25)30)12-19-9-10-20(29-19)17-5-7-18(8-6-17)23(27)28/h3-12H,13H2,1-2H3,(H,27,28)
• InChIKey: XEMIVELOSGTHSW-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.66
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 135187285) is 4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(CN2C(=O)C(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)SC2=S)cc1C.

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

The InChIKey is XEMIVELOSGTHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S2/c1-14-3-4-16(11-15(14)2)13-25-22(26)21(31-24(25)30)12-19-9-10-20(29-19)17-5-7-18(8-6-17)23(27)28/h3-12H,13H2,1-2H3,(H,27,28).

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

4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 449.55 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 135187285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).