2-[[5-[[5-(2,4-dimethoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid

C23H18N2O6S2 — CID 87469021

About 2-[[5-[[5-(2,4-dimethoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid

2-[[5-[[5-(2,4-dimethoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid (PubChem CID 87469021) has the molecular formula C23H18N2O6S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[[5-[[5-(2,4-dimethoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[5-[[5-(2,4-dimethoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid
• PubChem CID: 87469021
• Molecular Formula: C23H18N2O6S2
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.06
• IUPAC Name: 2-[[5-[[5-(2,4-dimethoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid
• SMILES: COc1ccc(-c2ccc(C=C3SC(=S)N(Nc4ccccc4C(=O)O)C3=O)o2)c(OC)c1
• InChI: InChI=1S/C23H18N2O6S2/c1-29-13-7-9-16(19(11-13)30-2)18-10-8-14(31-18)12-20-21(26)25(23(32)33-20)24-17-6-4-3-5-15(17)22(27)28/h3-12,24H,1-2H3,(H,27,28)
• InChIKey: ZRRUKGLDXXXDHD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 101.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[[5-[[5-(2,4-dimethoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid?

The IUPAC name of 2-[[5-[[5-(2,4-dimethoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid (CID 87469021) is 2-[[5-[[5-(2,4-dimethoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid.

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

The canonical SMILES for 2-[[5-[[5-(2,4-dimethoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid is COc1ccc(-c2ccc(C=C3SC(=S)N(Nc4ccccc4C(=O)O)C3=O)o2)c(OC)c1.

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

The InChIKey is ZRRUKGLDXXXDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6S2/c1-29-13-7-9-16(19(11-13)30-2)18-10-8-14(31-18)12-20-21(26)25(23(32)33-20)24-17-6-4-3-5-15(17)22(27)28/h3-12,24H,1-2H3,(H,27,28).

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

2-[[5-[[5-(2,4-dimethoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid has a molecular weight of 482.54 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[5-(2,4-dimethoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid is sourced from PubChem (CID 87469021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).