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

C16H11ClN2O3S2 — CID 134138850

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

3-[(5Z)-5-[(2-chloroquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 134138850) has the molecular formula C16H11ClN2O3S2 and a molecular weight of 378.86 g/mol. Its IUPAC name is 3-[(5Z)-5-[(2-chloroquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[(2-chloroquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 134138850
• Molecular Formula: C16H11ClN2O3S2
• Molecular Weight: 378.86 g/mol
• Exact Mass: 377.99
• IUPAC Name: 3-[(5Z)-5-[(2-chloroquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)/C(=C/c2cc3ccccc3nc2Cl)SC1=S
• InChI: InChI=1S/C16H11ClN2O3S2/c17-14-10(7-9-3-1-2-4-11(9)18-14)8-12-15(22)19(16(23)24-12)6-5-13(20)21/h1-4,7-8H,5-6H2,(H,20,21)/b12-8-
• InChIKey: AXCUQIGAJISBMG-WQLSENKSSA-N
• XLogP: 3.56
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.86
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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-[(2-chloroquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[(2-chloroquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 134138850) is 3-[(5Z)-5-[(2-chloroquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(5Z)-5-[(2-chloroquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C/c2cc3ccccc3nc2Cl)SC1=S.

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

The InChIKey is AXCUQIGAJISBMG-WQLSENKSSA-N. The full InChI is InChI=1S/C16H11ClN2O3S2/c17-14-10(7-9-3-1-2-4-11(9)18-14)8-12-15(22)19(16(23)24-12)6-5-13(20)21/h1-4,7-8H,5-6H2,(H,20,21)/b12-8-.

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

3-[(5Z)-5-[(2-chloroquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 378.86 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[(2-chloroquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 134138850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).