2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid

C19H21FN2O4S2 — CID 16631176

About 2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid

2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid (PubChem CID 16631176) has the molecular formula C19H21FN2O4S2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid
• PubChem CID: 16631176
• Molecular Formula: C19H21FN2O4S2
• Molecular Weight: 424.52 g/mol
• Exact Mass: 424.09
• IUPAC Name: 2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid
• SMILES: CC(NC(=O)CCCCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)C(=O)O
• InChI: InChI=1S/C19H21FN2O4S2/c1-12(18(25)26)21-16(23)5-3-2-4-10-22-17(24)15(28-19(22)27)11-13-6-8-14(20)9-7-13/h6-9,11-12H,2-5,10H2,1H3,(H,21,23)(H,25,26)/b15-11-
• InChIKey: QRFIDYIUQFMQEZ-PTNGSMBKSA-N
• XLogP: 3.18
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.52
LogP ≤ 5	3.18
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 2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid?

The IUPAC name of 2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid (CID 16631176) is 2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid.

What is the SMILES notation for 2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid?

The canonical SMILES for 2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid is CC(NC(=O)CCCCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)C(=O)O.

What is the InChIKey of 2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid?

The InChIKey is QRFIDYIUQFMQEZ-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H21FN2O4S2/c1-12(18(25)26)21-16(23)5-3-2-4-10-22-17(24)15(28-19(22)27)11-13-6-8-14(20)9-7-13/h6-9,11-12H,2-5,10H2,1H3,(H,21,23)(H,25,26)/b15-11-.

What are the key properties of 2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid?

2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid has a molecular weight of 424.52 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid is sourced from PubChem (CID 16631176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).