2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid

C20H15N3O6S4 — CID 23474952

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

2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 23474952) has the molecular formula C20H15N3O6S4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 23474952
• Molecular Formula: C20H15N3O6S4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 520.98
• IUPAC Name: 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)Nc4nccs4)cc3)o2)SC1=S
• InChI: InChI=1S/C20H15N3O6S4/c1-11(18(25)26)23-17(24)16(32-20(23)30)10-13-4-7-15(29-13)12-2-5-14(6-3-12)33(27,28)22-19-21-8-9-31-19/h2-11H,1H3,(H,21,22)(H,25,26)/b16-10-
• InChIKey: CZKFOKSFUWDEFH-YBEGLDIGSA-N
• XLogP: 3.88
• TPSA: 129.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid (CID 23474952) is 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid.

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

The canonical SMILES for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid is CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(S(=O)(=O)Nc4nccs4)cc3)o2)SC1=S.

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

The InChIKey is CZKFOKSFUWDEFH-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H15N3O6S4/c1-11(18(25)26)23-17(24)16(32-20(23)30)10-13-4-7-15(29-13)12-2-5-14(6-3-12)33(27,28)22-19-21-8-9-31-19/h2-11H,1H3,(H,21,22)(H,25,26)/b16-10-.

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

2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 521.62 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 23474952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).