(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone

C20H19N3O3S2 — CID 7702372

About (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone

(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone (PubChem CID 7702372) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
• PubChem CID: 7702372
• Molecular Formula: C20H19N3O3S2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.09
• IUPAC Name: (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
• SMILES: O=C([C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C20H19N3O3S2/c24-19(22-11-5-2-6-12-22)18(14-7-3-1-4-8-14)28-20-21-16-10-9-15(23(25)26)13-17(16)27-20/h1,3-4,7-10,13,18H,2,5-6,11-12H2/t18-/m1/s1
• InChIKey: BJDUFOWNAHYOEB-GOSISDBHSA-N
• XLogP: 5.05
• TPSA: 76.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone?

The IUPAC name of (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone (CID 7702372) is (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone.

What is the SMILES notation for (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone?

The canonical SMILES for (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone is O=C([C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1)N1CCCCC1.

What is the InChIKey of (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone?

The InChIKey is BJDUFOWNAHYOEB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c24-19(22-11-5-2-6-12-22)18(14-7-3-1-4-8-14)28-20-21-16-10-9-15(23(25)26)13-17(16)27-20/h1,3-4,7-10,13,18H,2,5-6,11-12H2/t18-/m1/s1.

What are the key properties of (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone?

(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone has a molecular weight of 413.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 7702372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).