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

C18H20N2O4S2 — CID 16631804

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

4-[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid (PubChem CID 16631804) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid
• PubChem CID: 16631804
• Molecular Formula: C18H20N2O4S2
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.09
• IUPAC Name: 4-[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid
• SMILES: Cc1ccccc1/C=C1\SC(=S)N(C(C)C(=O)NCCCC(=O)O)C1=O
• InChI: InChI=1S/C18H20N2O4S2/c1-11-6-3-4-7-13(11)10-14-17(24)20(18(25)26-14)12(2)16(23)19-9-5-8-15(21)22/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,19,23)(H,21,22)/b14-10-
• InChIKey: SQTVZOJUVBSRLB-UVTDQMKNSA-N
• XLogP: 2.57
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.50
LogP ≤ 5	2.57
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': 'Aliphatic_long_chain', '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-[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid?

The IUPAC name of 4-[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid (CID 16631804) is 4-[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid.

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

The canonical SMILES for 4-[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid is Cc1ccccc1/C=C1\SC(=S)N(C(C)C(=O)NCCCC(=O)O)C1=O.

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

The InChIKey is SQTVZOJUVBSRLB-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-11-6-3-4-7-13(11)10-14-17(24)20(18(25)26-14)12(2)16(23)19-9-5-8-15(21)22/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,19,23)(H,21,22)/b14-10-.

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

4-[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid has a molecular weight of 392.50 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid is sourced from PubChem (CID 16631804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).