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

C23H17NO4S2 — CID 11719044

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

4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 11719044) has the molecular formula C23H17NO4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 11719044
• Molecular Formula: C23H17NO4S2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.06
• IUPAC Name: 4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)cc1
• InChI: InChI=1S/C23H17NO4S2/c25-21-20(30-23(29)24(21)13-12-15-4-2-1-3-5-15)14-18-10-11-19(28-18)16-6-8-17(9-7-16)22(26)27/h1-11,14H,12-13H2,(H,26,27)/b20-14-
• InChIKey: UTHYZBZXAGZFKM-ZHZULCJRSA-N
• XLogP: 5.09
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	5.09
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-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 11719044) is 4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)o2)cc1.

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

The InChIKey is UTHYZBZXAGZFKM-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H17NO4S2/c25-21-20(30-23(29)24(21)13-12-15-4-2-1-3-5-15)14-18-10-11-19(28-18)16-6-8-17(9-7-16)22(26)27/h1-11,14H,12-13H2,(H,26,27)/b20-14-.

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

4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 435.53 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 11719044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).