3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C19H11NO4S2 — CID 24582719

About 3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 24582719) has the molecular formula C19H11NO4S2 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 24582719
• Molecular Formula: C19H11NO4S2
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.01
• IUPAC Name: 3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: O=C(O)c1cccc(N2C(=O)/C(=C\c3cc4ccccc4o3)SC2=S)c1
• InChI: InChI=1S/C19H11NO4S2/c21-17-16(10-14-9-11-4-1-2-7-15(11)24-14)26-19(25)20(17)13-6-3-5-12(8-13)18(22)23/h1-10H,(H,22,23)/b16-10+
• InChIKey: DGIOZLQOGKTWBF-MHWRWJLKSA-N
• XLogP: 4.54
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.43
LogP ≤ 5	4.54
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 3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The IUPAC name of 3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 24582719) is 3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

What is the SMILES notation for 3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The canonical SMILES for 3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)/C(=C\c3cc4ccccc4o3)SC2=S)c1.

What is the InChIKey of 3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The InChIKey is DGIOZLQOGKTWBF-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H11NO4S2/c21-17-16(10-14-9-11-4-1-2-7-15(11)24-14)26-19(25)20(17)13-6-3-5-12(8-13)18(22)23/h1-10H,(H,22,23)/b16-10+.

What are the key properties of 3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 381.43 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 24582719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).