4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C17H14N2O3S2 — CID 6236618

About 4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 6236618) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 6236618
• Molecular Formula: C17H14N2O3S2
• Molecular Weight: 358.44 g/mol
• Exact Mass: 358.04
• IUPAC Name: 4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=S
• InChI: InChI=1S/C17H14N2O3S2/c20-15(21)6-3-9-19-16(22)14(24-17(19)23)10-12-8-7-11-4-1-2-5-13(11)18-12/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21)/b14-10-
• InChIKey: AOCARULCBDODTJ-UVTDQMKNSA-N
• XLogP: 3.30
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.44
LogP ≤ 5	3.30
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 6236618) is 4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=S.

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

The InChIKey is AOCARULCBDODTJ-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c20-15(21)6-3-9-19-16(22)14(24-17(19)23)10-12-8-7-11-4-1-2-5-13(11)18-12/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21)/b14-10-.

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

4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 358.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 6236618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).