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

C24H25NO4S2 — CID 4514594

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

4-methyl-2-[5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (PubChem CID 4514594) has the molecular formula C24H25NO4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-methyl-2-[5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
• PubChem CID: 4514594
• Molecular Formula: C24H25NO4S2
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.12
• IUPAC Name: 4-methyl-2-[5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
• SMILES: Cc1ccc(COc2ccc(C=C3SC(=S)N(C(CC(C)C)C(=O)O)C3=O)cc2)cc1
• InChI: InChI=1S/C24H25NO4S2/c1-15(2)12-20(23(27)28)25-22(26)21(31-24(25)30)13-17-8-10-19(11-9-17)29-14-18-6-4-16(3)5-7-18/h4-11,13,15,20H,12,14H2,1-3H3,(H,27,28)
• InChIKey: LHBVFOZEBPJWLV-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.27
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-methyl-2-[5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?

The IUPAC name of 4-methyl-2-[5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (CID 4514594) is 4-methyl-2-[5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.

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

The canonical SMILES for 4-methyl-2-[5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is Cc1ccc(COc2ccc(C=C3SC(=S)N(C(CC(C)C)C(=O)O)C3=O)cc2)cc1.

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

The InChIKey is LHBVFOZEBPJWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S2/c1-15(2)12-20(23(27)28)25-22(26)21(31-24(25)30)13-17-8-10-19(11-9-17)29-14-18-6-4-16(3)5-7-18/h4-11,13,15,20H,12,14H2,1-3H3,(H,27,28).

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

4-methyl-2-[5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid has a molecular weight of 455.60 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is sourced from PubChem (CID 4514594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).