1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

C20H16F3N3O3S2 — CID 55329164

About 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone (PubChem CID 55329164) has the molecular formula C20H16F3N3O3S2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
• PubChem CID: 55329164
• Molecular Formula: C20H16F3N3O3S2
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.06
• IUPAC Name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
• SMILES: O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCCC1c1nc2ccccc2s1
• InChI: InChI=1S/C20H16F3N3O3S2/c21-20(22,23)12-7-8-17(15(10-12)26(28)29)30-11-18(27)25-9-3-5-14(25)19-24-13-4-1-2-6-16(13)31-19/h1-2,4,6-8,10,14H,3,5,9,11H2
• InChIKey: GIOIKYQOBZDKFF-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 76.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	5.68
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 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?

The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone (CID 55329164) is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone.

What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?

The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone is O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCCC1c1nc2ccccc2s1.

What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?

The InChIKey is GIOIKYQOBZDKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S2/c21-20(22,23)12-7-8-17(15(10-12)26(28)29)30-11-18(27)25-9-3-5-14(25)19-24-13-4-1-2-6-16(13)31-19/h1-2,4,6-8,10,14H,3,5,9,11H2.

What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone has a molecular weight of 467.49 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone is sourced from PubChem (CID 55329164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).