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

C15H11N3O3S2 — CID 6236877

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

3-[(5Z)-4-oxo-5-(quinoxalin-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 6236877) has the molecular formula C15H11N3O3S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[(5Z)-4-oxo-5-(quinoxalin-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-4-oxo-5-(quinoxalin-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 6236877
• Molecular Formula: C15H11N3O3S2
• Molecular Weight: 345.41 g/mol
• Exact Mass: 345.02
• IUPAC Name: 3-[(5Z)-4-oxo-5-(quinoxalin-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)/C(=C/c2cccc3nccnc23)SC1=S
• InChI: InChI=1S/C15H11N3O3S2/c19-12(20)4-7-18-14(21)11(23-15(18)22)8-9-2-1-3-10-13(9)17-6-5-16-10/h1-3,5-6,8H,4,7H2,(H,19,20)/b11-8-
• InChIKey: RVLWJIVGQSQNTN-FLIBITNWSA-N
• XLogP: 2.31
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.41
LogP ≤ 5	2.31
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)-4-oxo-5-(quinoxalin-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-4-oxo-5-(quinoxalin-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 6236877) is 3-[(5Z)-4-oxo-5-(quinoxalin-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(5Z)-4-oxo-5-(quinoxalin-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C/c2cccc3nccnc23)SC1=S.

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

The InChIKey is RVLWJIVGQSQNTN-FLIBITNWSA-N. The full InChI is InChI=1S/C15H11N3O3S2/c19-12(20)4-7-18-14(21)11(23-15(18)22)8-9-2-1-3-10-13(9)17-6-5-16-10/h1-3,5-6,8H,4,7H2,(H,19,20)/b11-8-.

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

3-[(5Z)-4-oxo-5-(quinoxalin-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 345.41 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-4-oxo-5-(quinoxalin-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 6236877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).