2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile

C44H28N6O3S — CID 158615732

About 2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile

2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile (PubChem CID 158615732) has the molecular formula C44H28N6O3S and a molecular weight of 720.81 g/mol. Its IUPAC name is 2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile
• PubChem CID: 158615732
• Molecular Formula: C44H28N6O3S
• Molecular Weight: 720.81 g/mol
• Exact Mass: 720.19
• IUPAC Name: 2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1cc(-c2ncccc2O)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2nccs2)cn(-c2ccccc2)c1=O
• InChI: InChI=1S/C23H15N3O2.C21H13N3OS/c24-14-16-7-4-5-10-19(16)20-13-17(22-21(27)11-6-12-25-22)15-26(23(20)28)18-8-2-1-3-9-18;22-13-15-6-4-5-9-18(15)19-12-16(20-23-10-11-26-20)14-24(21(19)25)17-7-2-1-3-8-17/h1-13,15,27H;1-12,14H
• InChIKey: HXJBXCGEDCHIKP-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 137.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.81
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile?

The IUPAC name of 2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile (CID 158615732) is 2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile.

What is the SMILES notation for 2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile?

The canonical SMILES for 2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2ncccc2O)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2nccs2)cn(-c2ccccc2)c1=O.

What is the InChIKey of 2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile?

The InChIKey is HXJBXCGEDCHIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O2.C21H13N3OS/c24-14-16-7-4-5-10-19(16)20-13-17(22-21(27)11-6-12-25-22)15-26(23(20)28)18-8-2-1-3-9-18;22-13-15-6-4-5-9-18(15)19-12-16(20-23-10-11-26-20)14-24(21(19)25)17-7-2-1-3-8-17/h1-13,15,27H;1-12,14H.

What are the key properties of 2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile?

2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile has a molecular weight of 720.81 g/mol, XLogP of 8.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-hydroxy-2-pyridinyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile;2-[2-oxo-1-phenyl-5-(1,3-thiazol-2-yl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 158615732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).