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

C19H21N3O5S2 — CID 4763095

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

5-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid (PubChem CID 4763095) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 5-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 4763095
• Molecular Formula: C19H21N3O5S2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.09
• IUPAC Name: 5-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid
• SMILES: Cc1ccc(C=C2SC(=S)N(CCC(=O)NC(CCC(N)=O)C(=O)O)C2=O)cc1
• InChI: InChI=1S/C19H21N3O5S2/c1-11-2-4-12(5-3-11)10-14-17(25)22(19(28)29-14)9-8-16(24)21-13(18(26)27)6-7-15(20)23/h2-5,10,13H,6-9H2,1H3,(H2,20,23)(H,21,24)(H,26,27)
• InChIKey: KQEIGESNUYJEHX-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 129.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
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-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid (CID 4763095) is 5-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid is Cc1ccc(C=C2SC(=S)N(CCC(=O)NC(CCC(N)=O)C(=O)O)C2=O)cc1.

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

The InChIKey is KQEIGESNUYJEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-11-2-4-12(5-3-11)10-14-17(25)22(19(28)29-14)9-8-16(24)21-13(18(26)27)6-7-15(20)23/h2-5,10,13H,6-9H2,1H3,(H2,20,23)(H,21,24)(H,26,27).

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

5-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid has a molecular weight of 435.53 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 4763095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).