2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate

C15H9BrClF2N3O3S — CID 134181076

About 2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate

2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate (PubChem CID 134181076) has the molecular formula C15H9BrClF2N3O3S and a molecular weight of 464.68 g/mol. Its IUPAC name is 2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate.

Molecular Properties

• Compound Name: 2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate
• PubChem CID: 134181076
• Molecular Formula: C15H9BrClF2N3O3S
• Molecular Weight: 464.68 g/mol
• Exact Mass: 462.92
• IUPAC Name: 2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate
• SMILES: O=C(Nc1ccc(F)nc1)OCCOc1cc2sc(Br)nc2c(Cl)c1F
• InChI: InChI=1S/C15H9BrClF2N3O3S/c16-14-22-13-9(26-14)5-8(12(19)11(13)17)24-3-4-25-15(23)21-7-1-2-10(18)20-6-7/h1-2,5-6H,3-4H2,(H,21,23)
• InChIKey: FPLKHFOCKNLWQU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate?

The IUPAC name of 2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate (CID 134181076) is 2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate.

What is the SMILES notation for 2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate?

The canonical SMILES for 2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate is O=C(Nc1ccc(F)nc1)OCCOc1cc2sc(Br)nc2c(Cl)c1F.

What is the InChIKey of 2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate?

The InChIKey is FPLKHFOCKNLWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClF2N3O3S/c16-14-22-13-9(26-14)5-8(12(19)11(13)17)24-3-4-25-15(23)21-7-1-2-10(18)20-6-7/h1-2,5-6H,3-4H2,(H,21,23).

What are the key properties of 2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate?

2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate has a molecular weight of 464.68 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-bromo-4-chloro-5-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate is sourced from PubChem (CID 134181076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).