5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid

C26H19NO6S2 — CID 18841346

About 5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid

5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid (PubChem CID 18841346) has the molecular formula C26H19NO6S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is 5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 18841346
• Molecular Formula: C26H19NO6S2
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.07
• IUPAC Name: 5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
• SMILES: Cc1ccc(COc2ccccc2/C=C2\SC(=S)N(c3cc(C(=O)O)cc(C(=O)O)c3)C2=O)cc1
• InChI: InChI=1S/C26H19NO6S2/c1-15-6-8-16(9-7-15)14-33-21-5-3-2-4-17(21)13-22-23(28)27(26(34)35-22)20-11-18(24(29)30)10-19(12-20)25(31)32/h2-13H,14H2,1H3,(H,29,30)(H,31,32)/b22-13-
• InChIKey: NUPJKDGGMFRCHV-XKZIYDEJSA-N
• XLogP: 5.38
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.38
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid (CID 18841346) is 5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid is Cc1ccc(COc2ccccc2/C=C2\SC(=S)N(c3cc(C(=O)O)cc(C(=O)O)c3)C2=O)cc1.

What is the InChIKey of 5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is NUPJKDGGMFRCHV-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H19NO6S2/c1-15-6-8-16(9-7-15)14-33-21-5-3-2-4-17(21)13-22-23(28)27(26(34)35-22)20-11-18(24(29)30)10-19(12-20)25(31)32/h2-13H,14H2,1H3,(H,29,30)(H,31,32)/b22-13-.

What are the key properties of 5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid?

5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 505.57 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18841346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).