ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate

C17H20N4O2S2 — CID 46799243

About ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 46799243) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate
• PubChem CID: 46799243
• Molecular Formula: C17H20N4O2S2
• Molecular Weight: 376.51 g/mol
• Exact Mass: 376.10
• IUPAC Name: ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(Cn2nc3sc4ccccc4n3c2=S)CC1
• InChI: InChI=1S/C17H20N4O2S2/c1-2-23-15(22)12-7-9-19(10-8-12)11-20-17(24)21-13-5-3-4-6-14(13)25-16(21)18-20/h3-6,12H,2,7-11H2,1H3
• InChIKey: MIDMGAZIAFEKKX-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 51.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.51
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate (CID 46799243) is ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2nc3sc4ccccc4n3c2=S)CC1.

What is the InChIKey of ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate?

The InChIKey is MIDMGAZIAFEKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c1-2-23-15(22)12-7-9-19(10-8-12)11-20-17(24)21-13-5-3-4-6-14(13)25-16(21)18-20/h3-6,12H,2,7-11H2,1H3.

What are the key properties of ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate?

ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 376.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 46799243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).