5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid

C26H15NO5S2 — CID 5037575

About 5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid

5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid (PubChem CID 5037575) has the molecular formula C26H15NO5S2 and a molecular weight of 485.54 g/mol. Its IUPAC name is 5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 5037575
• Molecular Formula: C26H15NO5S2
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.04
• IUPAC Name: 5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1cc(C(=O)O)cc(N2C(=O)C(=Cc3c4ccccc4cc4ccccc34)SC2=S)c1
• InChI: InChI=1S/C26H15NO5S2/c28-23-22(13-21-19-7-3-1-5-14(19)9-15-6-2-4-8-20(15)21)34-26(33)27(23)18-11-16(24(29)30)10-17(12-18)25(31)32/h1-13H,(H,29,30)(H,31,32)
• InChIKey: RBURBRUWEUGAGJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid (CID 5037575) is 5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2C(=O)C(=Cc3c4ccccc4cc4ccccc34)SC2=S)c1.

What is the InChIKey of 5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is RBURBRUWEUGAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NO5S2/c28-23-22(13-21-19-7-3-1-5-14(19)9-15-6-2-4-8-20(15)21)34-26(33)27(23)18-11-16(24(29)30)10-17(12-18)25(31)32/h1-13H,(H,29,30)(H,31,32).

What are the key properties of 5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid?

5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 485.54 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 5037575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).