3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate

C18H13N2O5S2- — CID 7157783

About 3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate

3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (PubChem CID 7157783) has the molecular formula C18H13N2O5S2- and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: 3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• PubChem CID: 7157783
• Molecular Formula: C18H13N2O5S2-
• Molecular Weight: 401.45 g/mol
• Exact Mass: 401.03
• IUPAC Name: 3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
• SMILES: O=C(CCN1C(=O)C(=Cc2ccco2)SC1=S)Nc1cccc(C(=O)[O-])c1
• InChI: InChI=1S/C18H14N2O5S2/c21-15(19-12-4-1-3-11(9-12)17(23)24)6-7-20-16(22)14(27-18(20)26)10-13-5-2-8-25-13/h1-5,8-10H,6-7H2,(H,19,21)(H,23,24)/p-1
• InChIKey: IITZLYMEZXYHJO-UHFFFAOYSA-M
• XLogP: 1.87
• TPSA: 102.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.45
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The IUPAC name of 3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate (CID 7157783) is 3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate.

What is the SMILES notation for 3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The canonical SMILES for 3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is O=C(CCN1C(=O)C(=Cc2ccco2)SC1=S)Nc1cccc(C(=O)[O-])c1.

What is the InChIKey of 3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

The InChIKey is IITZLYMEZXYHJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14N2O5S2/c21-15(19-12-4-1-3-11(9-12)17(23)24)6-7-20-16(22)14(27-18(20)26)10-13-5-2-8-25-13/h1-5,8-10H,6-7H2,(H,19,21)(H,23,24)/p-1.

What are the key properties of 3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate?

3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate has a molecular weight of 401.45 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate is sourced from PubChem (CID 7157783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).