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

C16H15ClN2O4S2 — CID 16629981

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

2-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid (PubChem CID 16629981) has the molecular formula C16H15ClN2O4S2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
• PubChem CID: 16629981
• Molecular Formula: C16H15ClN2O4S2
• Molecular Weight: 398.89 g/mol
• Exact Mass: 398.02
• IUPAC Name: 2-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid
• SMILES: CC(NC(=O)CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)C(=O)O
• InChI: InChI=1S/C16H15ClN2O4S2/c1-9(15(22)23)18-13(20)6-7-19-14(21)12(25-16(19)24)8-10-2-4-11(17)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,18,20)(H,22,23)/b12-8-
• InChIKey: LPGBRZPSENFHEN-WQLSENKSSA-N
• XLogP: 2.52
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.89
LogP ≤ 5	2.52
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 2-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid?

The IUPAC name of 2-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid (CID 16629981) is 2-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid.

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

The canonical SMILES for 2-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid is CC(NC(=O)CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)C(=O)O.

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

The InChIKey is LPGBRZPSENFHEN-WQLSENKSSA-N. The full InChI is InChI=1S/C16H15ClN2O4S2/c1-9(15(22)23)18-13(20)6-7-19-14(21)12(25-16(19)24)8-10-2-4-11(17)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,18,20)(H,22,23)/b12-8-.

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

2-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid has a molecular weight of 398.89 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 16629981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).