N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

C21H15F2N3O5S — CID 156811591

About N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 156811591) has the molecular formula C21H15F2N3O5S and a molecular weight of 459.43 g/mol. Its IUPAC name is N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
• PubChem CID: 156811591
• Molecular Formula: C21H15F2N3O5S
• Molecular Weight: 459.43 g/mol
• Exact Mass: 459.07
• IUPAC Name: N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
• SMILES: COc1ccnc(C(=O)Nc2nc3ccc(Oc4ccccc4OC(F)F)cc3s2)c1O
• InChI: InChI=1S/C21H15F2N3O5S/c1-29-15-8-9-24-17(18(15)27)19(28)26-21-25-12-7-6-11(10-16(12)32-21)30-13-4-2-3-5-14(13)31-20(22)23/h2-10,20,27H,1H3,(H,25,26,28)
• InChIKey: PQRKAHBSJGUKAB-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.43
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?

The IUPAC name of N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 156811591) is N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

What is the SMILES notation for N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?

The canonical SMILES for N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)Nc2nc3ccc(Oc4ccccc4OC(F)F)cc3s2)c1O.

What is the InChIKey of N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?

The InChIKey is PQRKAHBSJGUKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O5S/c1-29-15-8-9-24-17(18(15)27)19(28)26-21-25-12-7-6-11(10-16(12)32-21)30-13-4-2-3-5-14(13)31-20(22)23/h2-10,20,27H,1H3,(H,25,26,28).

What are the key properties of N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?

N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 459.43 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 156811591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).