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

C23H17NO5S2 — CID 18807238

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

4-[5-[(Z)-[3-(4-ethoxyphenyl)-2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 18807238) has the molecular formula C23H17NO5S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-[5-[(Z)-[3-(4-ethoxyphenyl)-2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(Z)-[3-(4-ethoxyphenyl)-2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 18807238
• Molecular Formula: C23H17NO5S2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.05
• IUPAC Name: 4-[5-[(Z)-[3-(4-ethoxyphenyl)-2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOc1ccc(N2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)C2=S)cc1
• InChI: InChI=1S/C23H17NO5S2/c1-2-28-17-9-7-16(8-10-17)24-21(30)20(31-23(24)27)13-18-11-12-19(29-18)14-3-5-15(6-4-14)22(25)26/h3-13H,2H2,1H3,(H,25,26)/b20-13-
• InChIKey: YNCDGGCNPGSHLU-MOSHPQCFSA-N
• XLogP: 6.09
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(Z)-[3-(4-ethoxyphenyl)-2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 18807238) is 4-[5-[(Z)-[3-(4-ethoxyphenyl)-2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[(Z)-[3-(4-ethoxyphenyl)-2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is CCOc1ccc(N2C(=O)S/C(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)C2=S)cc1.

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

The InChIKey is YNCDGGCNPGSHLU-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H17NO5S2/c1-2-28-17-9-7-16(8-10-17)24-21(30)20(31-23(24)27)13-18-11-12-19(29-18)14-3-5-15(6-4-14)22(25)26/h3-13H,2H2,1H3,(H,25,26)/b20-13-.

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

4-[5-[(Z)-[3-(4-ethoxyphenyl)-2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 451.53 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-[3-(4-ethoxyphenyl)-2-oxo-4-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 18807238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).