N-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

C26H17ClFN3O4S — CID 139337374

IUPACN-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)Nc2nc3c(-c4ccccc4)cc(Oc4ccc(F)cc4Cl)cc3s2)c1O
InChIInChI=1S/C26H17ClFN3O4S/c1-34-20-9-10-29-23(24(20)32)25(33)31-26-30-22-17(14-5-3-2-4-6-14)12-16(13-21(22)36-26)35-19-8-7-15(28)11-18(19)27/h2-13,32H,1H3,(H,30,31,33)
InChIKeyZAMVVFIHWINFCM-UHFFFAOYSA-N
MW521.96 g/mol
LogP6.91
Rot. Bonds6

About N-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

N-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 139337374) has the molecular formula C26H17ClFN3O4S and a molecular weight of 521.96 g/mol. Its IUPAC name is N-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
PubChem CID139337374
Molecular FormulaC26H17ClFN3O4S
Molecular Weight521.96 g/mol
Exact Mass521.06
IUPAC NameN-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)Nc2nc3c(-c4ccccc4)cc(Oc4ccc(F)cc4Cl)cc3s2)c1O
InChIInChI=1S/C26H17ClFN3O4S/c1-34-20-9-10-29-23(24(20)32)25(33)31-26-30-22-17(14-5-3-2-4-6-14)12-16(13-21(22)36-26)35-19-8-7-15(28)11-18(19)27/h2-13,32H,1H3,(H,30,31,33)
InChIKeyZAMVVFIHWINFCM-UHFFFAOYSA-N
XLogP6.91
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.96
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5,7-bis(4-fluorophenoxy)-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 139337352
N-[6-[2-(difluoromethoxy)phenoxy]-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 156811591
N-[6-(4-chloropyridazin-3-yl)oxy-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 139337371
[2-[[6-(3,5-difluorophenoxy)-1,3-benzothiazol-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 139337487
3-hydroxy-4-methoxy-N-[6-(oxolan-3-yloxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide
CID 139337383
[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 160743884
N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 40885043
1-(4-fluoro-2-phenoxyphenyl)propan-2-yl 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]acetate
CID 155148765
3-hydroxy-4-methoxy-N-pyridin-2-ylpyridine-2-carboxamide
CID 21088884
2-chloro-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)-5-iodobenzamide
CID 5023943
N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 10109223
N-[2-(4-cyanophenoxy)phenyl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 18682227

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 139337374) is N-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)Nc2nc3c(-c4ccccc4)cc(Oc4ccc(F)cc4Cl)cc3s2)c1O.
What is the InChIKey of N-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The InChIKey is ZAMVVFIHWINFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFN3O4S/c1-34-20-9-10-29-23(24(20)32)25(33)31-26-30-22-17(14-5-3-2-4-6-14)12-16(13-21(22)36-26)35-19-8-7-15(28)11-18(19)27/h2-13,32H,1H3,(H,30,31,33).
What are the key properties of N-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
N-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 521.96 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chloro-4-fluorophenoxy)-4-phenyl-1,3-benzothiazol-2-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 139337374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).