N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide

C17H11N3O5S2 — CID 3918416

About N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide

N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide (PubChem CID 3918416) has the molecular formula C17H11N3O5S2 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide
• PubChem CID: 3918416
• Molecular Formula: C17H11N3O5S2
• Molecular Weight: 401.43 g/mol
• Exact Mass: 401.01
• IUPAC Name: N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide
• SMILES: O=C(NN1C(=O)C(=CC=Cc2ccco2)SC1=S)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C17H11N3O5S2/c21-15(12-7-1-2-8-13(12)20(23)24)18-19-16(22)14(27-17(19)26)9-3-5-11-6-4-10-25-11/h1-10H,(H,18,21)
• InChIKey: MWAKLOWETMFLIH-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 105.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.43
LogP ≤ 5	3.29
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide?

The IUPAC name of N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide (CID 3918416) is N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide.

What is the SMILES notation for N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide?

The canonical SMILES for N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide is O=C(NN1C(=O)C(=CC=Cc2ccco2)SC1=S)c1ccccc1[N+](=O)[O-].

What is the InChIKey of N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide?

The InChIKey is MWAKLOWETMFLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O5S2/c21-15(12-7-1-2-8-13(12)20(23)24)18-19-16(22)14(27-17(19)26)9-3-5-11-6-4-10-25-11/h1-10H,(H,18,21).

What are the key properties of N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide?

N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide has a molecular weight of 401.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide is sourced from PubChem (CID 3918416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).