3-[[4-[(E)-[3-(1H-benzimidazol-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C25H17N3O4S2 — CID 10195729

About 3-[[4-[(E)-[3-(1H-benzimidazol-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

3-[[4-[(E)-[3-(1H-benzimidazol-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 10195729) has the molecular formula C25H17N3O4S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-[[4-[(E)-[3-(1H-benzimidazol-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(E)-[3-(1H-benzimidazol-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 10195729
• Molecular Formula: C25H17N3O4S2
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.07
• IUPAC Name: 3-[[4-[(E)-[3-(1H-benzimidazol-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1cccc(COc2ccc(/C=C3/SC(=S)N(c4nc5ccccc5[nH]4)C3=O)cc2)c1
• InChI: InChI=1S/C25H17N3O4S2/c29-22-21(34-25(33)28(22)24-26-19-6-1-2-7-20(19)27-24)13-15-8-10-18(11-9-15)32-14-16-4-3-5-17(12-16)23(30)31/h1-13H,14H2,(H,26,27)(H,30,31)/b21-13+
• InChIKey: GAYCBDXJPDWWPF-FYJGNVAPSA-N
• XLogP: 5.25
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
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 3-[[4-[(E)-[3-(1H-benzimidazol-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[(E)-[3-(1H-benzimidazol-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 10195729) is 3-[[4-[(E)-[3-(1H-benzimidazol-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[(E)-[3-(1H-benzimidazol-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(/C=C3/SC(=S)N(c4nc5ccccc5[nH]4)C3=O)cc2)c1.

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

The InChIKey is GAYCBDXJPDWWPF-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H17N3O4S2/c29-22-21(34-25(33)28(22)24-26-19-6-1-2-7-20(19)27-24)13-15-8-10-18(11-9-15)32-14-16-4-3-5-17(12-16)23(30)31/h1-13H,14H2,(H,26,27)(H,30,31)/b21-13+.

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

3-[[4-[(E)-[3-(1H-benzimidazol-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 487.56 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(E)-[3-(1H-benzimidazol-2-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 10195729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).