3-[(5Z)-5-[(4-methyl-3-nitrosophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C14H12N2O4S2 — CID 122526949

About 3-[(5Z)-5-[(4-methyl-3-nitrosophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[(4-methyl-3-nitrosophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 122526949) has the molecular formula C14H12N2O4S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-methyl-3-nitrosophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[(4-methyl-3-nitrosophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 122526949
• Molecular Formula: C14H12N2O4S2
• Molecular Weight: 336.39 g/mol
• Exact Mass: 336.02
• IUPAC Name: 3-[(5Z)-5-[(4-methyl-3-nitrosophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: Cc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1N=O
• InChI: InChI=1S/C14H12N2O4S2/c1-8-2-3-9(6-10(8)15-20)7-11-13(19)16(14(21)22-11)5-4-12(17)18/h2-3,6-7H,4-5H2,1H3,(H,17,18)/b11-7-
• InChIKey: DWNQIGKTOWSBNT-XFFZJAGNSA-N
• XLogP: 3.07
• TPSA: 87.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.39
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
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 3-[(5Z)-5-[(4-methyl-3-nitrosophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[(4-methyl-3-nitrosophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 122526949) is 3-[(5Z)-5-[(4-methyl-3-nitrosophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(5Z)-5-[(4-methyl-3-nitrosophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1N=O.

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

The InChIKey is DWNQIGKTOWSBNT-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H12N2O4S2/c1-8-2-3-9(6-10(8)15-20)7-11-13(19)16(14(21)22-11)5-4-12(17)18/h2-3,6-7H,4-5H2,1H3,(H,17,18)/b11-7-.

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

3-[(5Z)-5-[(4-methyl-3-nitrosophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[(4-methyl-3-nitrosophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 122526949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).