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

C20H24N2O4S2 — CID 4763091

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

3-methyl-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid (PubChem CID 4763091) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-methyl-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
• PubChem CID: 4763091
• Molecular Formula: C20H24N2O4S2
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.12
• IUPAC Name: 3-methyl-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
• SMILES: CCC(C)C(NC(=O)CCN1C(=O)C(=Cc2ccc(C)cc2)SC1=S)C(=O)O
• InChI: InChI=1S/C20H24N2O4S2/c1-4-13(3)17(19(25)26)21-16(23)9-10-22-18(24)15(28-20(22)27)11-14-7-5-12(2)6-8-14/h5-8,11,13,17H,4,9-10H2,1-3H3,(H,21,23)(H,25,26)
• InChIKey: VIHLWYUSLNOLTE-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	3.20
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-methyl-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid (CID 4763091) is 3-methyl-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid.

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

The canonical SMILES for 3-methyl-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid is CCC(C)C(NC(=O)CCN1C(=O)C(=Cc2ccc(C)cc2)SC1=S)C(=O)O.

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

The InChIKey is VIHLWYUSLNOLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-4-13(3)17(19(25)26)21-16(23)9-10-22-18(24)15(28-20(22)27)11-14-7-5-12(2)6-8-14/h5-8,11,13,17H,4,9-10H2,1-3H3,(H,21,23)(H,25,26).

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

3-methyl-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid has a molecular weight of 420.56 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid is sourced from PubChem (CID 4763091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).