3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide

C20H19N3O3S2 — CID 75303796

About 3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide

3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide (PubChem CID 75303796) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide
• PubChem CID: 75303796
• Molecular Formula: C20H19N3O3S2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.09
• IUPAC Name: 3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide
• SMILES: O=C1NC(=S)SC1=Cc1ccc(-c2cccc(C(=O)NN3CCCCC3)c2)o1
• InChI: InChI=1S/C20H19N3O3S2/c24-18(22-23-9-2-1-3-10-23)14-6-4-5-13(11-14)16-8-7-15(26-16)12-17-19(25)21-20(27)28-17/h4-8,11-12H,1-3,9-10H2,(H,22,24)(H,21,25,27)
• InChIKey: NHAHWAUCVPQDDT-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
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-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide?

The IUPAC name of 3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide (CID 75303796) is 3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide.

What is the SMILES notation for 3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide?

The canonical SMILES for 3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide is O=C1NC(=S)SC1=Cc1ccc(-c2cccc(C(=O)NN3CCCCC3)c2)o1.

What is the InChIKey of 3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide?

The InChIKey is NHAHWAUCVPQDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c24-18(22-23-9-2-1-3-10-23)14-6-4-5-13(11-14)16-8-7-15(26-16)12-17-19(25)21-20(27)28-17/h4-8,11-12H,1-3,9-10H2,(H,22,24)(H,21,25,27).

What are the key properties of 3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide?

3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide has a molecular weight of 413.52 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide is sourced from PubChem (CID 75303796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).