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

C22H14ClNO4S2 — CID 135187634

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

4-[5-[[3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 135187634) has the molecular formula C22H14ClNO4S2 and a molecular weight of 455.94 g/mol. Its IUPAC name is 4-[5-[[3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 135187634
• Molecular Formula: C22H14ClNO4S2
• Molecular Weight: 455.94 g/mol
• Exact Mass: 455.01
• IUPAC Name: 4-[5-[[3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(C=C3SC(=S)N(Cc4cccc(Cl)c4)C3=O)o2)cc1
• InChI: InChI=1S/C22H14ClNO4S2/c23-16-3-1-2-13(10-16)12-24-20(25)19(30-22(24)29)11-17-8-9-18(28-17)14-4-6-15(7-5-14)21(26)27/h1-11H,12H2,(H,26,27)
• InChIKey: XPCDTSWSBRFAMA-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.94
LogP ≤ 5	5.70
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-[[3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[[3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 135187634) is 4-[5-[[3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[[3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(C=C3SC(=S)N(Cc4cccc(Cl)c4)C3=O)o2)cc1.

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

The InChIKey is XPCDTSWSBRFAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO4S2/c23-16-3-1-2-13(10-16)12-24-20(25)19(30-22(24)29)11-17-8-9-18(28-17)14-4-6-15(7-5-14)21(26)27/h1-11H,12H2,(H,26,27).

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

4-[5-[[3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 455.94 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 135187634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).