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

C17H12NO4S2- — CID 7206485

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

(2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate (PubChem CID 7206485) has the molecular formula C17H12NO4S2- and a molecular weight of 358.42 g/mol. Its IUPAC name is (2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: (2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
• PubChem CID: 7206485
• Molecular Formula: C17H12NO4S2-
• Molecular Weight: 358.42 g/mol
• Exact Mass: 358.02
• IUPAC Name: (2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
• SMILES: O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)C(=Cc2ccco2)SC1=S
• InChI: InChI=1S/C17H13NO4S2/c19-15-14(10-12-7-4-8-22-12)24-17(23)18(15)13(16(20)21)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,20,21)/p-1/t13-/m1/s1
• InChIKey: FAAGTJHTKMANHP-CYBMUJFWSA-M
• XLogP: 1.84
• TPSA: 73.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.42
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	0
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 (2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate?

The IUPAC name of (2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate (CID 7206485) is (2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate.

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

The canonical SMILES for (2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate is O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)C(=Cc2ccco2)SC1=S.

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

The InChIKey is FAAGTJHTKMANHP-CYBMUJFWSA-M. The full InChI is InChI=1S/C17H13NO4S2/c19-15-14(10-12-7-4-8-22-12)24-17(23)18(15)13(16(20)21)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,20,21)/p-1/t13-/m1/s1.

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

(2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate has a molecular weight of 358.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 7206485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).