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

C22H12ClNO6S2 — CID 126339786

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

5-[5-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 126339786) has the molecular formula C22H12ClNO6S2 and a molecular weight of 485.93 g/mol. Its IUPAC name is 5-[5-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 126339786
• Molecular Formula: C22H12ClNO6S2
• Molecular Weight: 485.93 g/mol
• Exact Mass: 484.98
• IUPAC Name: 5-[5-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1cc(C(=O)O)cc(-c2ccc(/C=C3\SC(=S)N(c4cccc(Cl)c4)C3=O)o2)c1
• InChI: InChI=1S/C22H12ClNO6S2/c23-14-2-1-3-15(9-14)24-19(25)18(32-22(24)31)10-16-4-5-17(30-16)11-6-12(20(26)27)8-13(7-11)21(28)29/h1-10H,(H,26,27)(H,28,29)/b18-10-
• InChIKey: UWVCWNJFBVDZQT-ZDLGFXPLSA-N
• XLogP: 5.40
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.93
LogP ≤ 5	5.40
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': 'ene_rhod_G(7)', '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 5-[5-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 126339786) is 5-[5-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 5-[5-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2ccc(/C=C3\SC(=S)N(c4cccc(Cl)c4)C3=O)o2)c1.

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

The InChIKey is UWVCWNJFBVDZQT-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H12ClNO6S2/c23-14-2-1-3-15(9-14)24-19(25)18(32-22(24)31)10-16-4-5-17(30-16)11-6-12(20(26)27)8-13(7-11)21(28)29/h1-10H,(H,26,27)(H,28,29)/b18-10-.

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

5-[5-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 485.93 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 126339786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).