4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid

C22H15NO4S2 — CID 123677295

About 4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid

4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid (PubChem CID 123677295) has the molecular formula C22H15NO4S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid
• PubChem CID: 123677295
• Molecular Formula: C22H15NO4S2
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.04
• IUPAC Name: 4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(C=C3SC(=O)N(Cc4ccccc4)C3=O)s2)cc1
• InChI: InChI=1S/C22H15NO4S2/c24-20-19(29-22(27)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(28-17)15-6-8-16(9-7-15)21(25)26/h1-12H,13H2,(H,25,26)
• InChIKey: IXJZWAUXQPKLPX-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid?

The IUPAC name of 4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid (CID 123677295) is 4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(C=C3SC(=O)N(Cc4ccccc4)C3=O)s2)cc1.

What is the InChIKey of 4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid?

The InChIKey is IXJZWAUXQPKLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4S2/c24-20-19(29-22(27)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(28-17)15-6-8-16(9-7-15)21(25)26/h1-12H,13H2,(H,25,26).

What are the key properties of 4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid?

4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid has a molecular weight of 421.50 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 123677295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).