N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide

C38H23ClFN7O6S2 — CID 139337554

About N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide

N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide (PubChem CID 139337554) has the molecular formula C38H23ClFN7O6S2 and a molecular weight of 792.23 g/mol. Its IUPAC name is N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide
• PubChem CID: 139337554
• Molecular Formula: C38H23ClFN7O6S2
• Molecular Weight: 792.23 g/mol
• Exact Mass: 791.08
• IUPAC Name: N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide
• SMILES: O=C(Nc1nc2ccc(OCc3ccc(F)cc3Cl)cc2s1)c1ncc(-c2ccc(Oc3ccc4nc(NC(=O)c5ncccc5O)sc4n3)cc2)cc1O
• InChI: InChI=1S/C38H23ClFN7O6S2/c39-25-15-22(40)6-3-20(25)18-52-24-9-10-26-30(16-24)54-37(43-26)46-35(51)33-29(49)14-21(17-42-33)19-4-7-23(8-5-19)53-31-12-11-27-36(45-31)55-38(44-27)47-34(50)32-28(48)2-1-13-41-32/h1-17,48-49H,18H2,(H,43,46,51)(H,44,47,50)
• InChIKey: DZTRAKQIELNGSZ-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 181.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.23
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide?

The IUPAC name of N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide (CID 139337554) is N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide?

The canonical SMILES for N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide is O=C(Nc1nc2ccc(OCc3ccc(F)cc3Cl)cc2s1)c1ncc(-c2ccc(Oc3ccc4nc(NC(=O)c5ncccc5O)sc4n3)cc2)cc1O.

What is the InChIKey of N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide?

The InChIKey is DZTRAKQIELNGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23ClFN7O6S2/c39-25-15-22(40)6-3-20(25)18-52-24-9-10-26-30(16-24)54-37(43-26)46-35(51)33-29(49)14-21(17-42-33)19-4-7-23(8-5-19)53-31-12-11-27-36(45-31)55-38(44-27)47-34(50)32-28(48)2-1-13-41-32/h1-17,48-49H,18H2,(H,43,46,51)(H,44,47,50).

What are the key properties of N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide?

N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide has a molecular weight of 792.23 g/mol, XLogP of 8.84, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2-chloro-4-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-5-[4-[[2-[(3-hydroxypyridine-2-carbonyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 139337554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).