5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide

C15H8Cl2F3N3O2S — CID 55675885

About 5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide

5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide (PubChem CID 55675885) has the molecular formula C15H8Cl2F3N3O2S and a molecular weight of 422.22 g/mol. Its IUPAC name is 5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide
• PubChem CID: 55675885
• Molecular Formula: C15H8Cl2F3N3O2S
• Molecular Weight: 422.22 g/mol
• Exact Mass: 420.97
• IUPAC Name: 5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide
• SMILES: O=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)c1cnc(Cl)c(Cl)c1
• InChI: InChI=1S/C15H8Cl2F3N3O2S/c16-9-3-7(5-21-12(9)17)13(24)23-14-22-10-2-1-8(4-11(10)26-14)25-6-15(18,19)20/h1-5H,6H2,(H,22,23,24)
• InChIKey: NXIULCHVWWYJJJ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.22
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide?

The IUPAC name of 5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide (CID 55675885) is 5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide?

The canonical SMILES for 5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide is O=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)c1cnc(Cl)c(Cl)c1.

What is the InChIKey of 5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide?

The InChIKey is NXIULCHVWWYJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F3N3O2S/c16-9-3-7(5-21-12(9)17)13(24)23-14-22-10-2-1-8(4-11(10)26-14)25-6-15(18,19)20/h1-5H,6H2,(H,22,23,24).

What are the key properties of 5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide?

5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 422.22 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 55675885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).