5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

C16H8BrN3O3S — CID 2378025

IUPAC5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2nccs2)c1=O
InChIInChI=1S/C16H8BrN3O3S/c17-11-1-2-13(21)12(6-11)14(22)10-5-9(7-18)15(23)20(8-10)16-19-3-4-24-16/h1-6,8,21H
InChIKeyKTWQMZZXFPFTDL-UHFFFAOYSA-N
MW402.23 g/mol
LogP2.86
Rot. Bonds3

About 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile

5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile (PubChem CID 2378025) has the molecular formula C16H8BrN3O3S and a molecular weight of 402.23 g/mol. Its IUPAC name is 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
PubChem CID2378025
Molecular FormulaC16H8BrN3O3S
Molecular Weight402.23 g/mol
Exact Mass400.95
IUPAC Name5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2nccs2)c1=O
InChIInChI=1S/C16H8BrN3O3S/c17-11-1-2-13(21)12(6-11)14(22)10-5-9(7-18)15(23)20(8-10)16-19-3-4-24-16/h1-6,8,21H
InChIKeyKTWQMZZXFPFTDL-UHFFFAOYSA-N
XLogP2.86
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile (CID 2378025) is 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile is N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2nccs2)c1=O.
What is the InChIKey of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
The InChIKey is KTWQMZZXFPFTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrN3O3S/c17-11-1-2-13(21)12(6-11)14(22)10-5-9(7-18)15(23)20(8-10)16-19-3-4-24-16/h1-6,8,21H.
What are the key properties of 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile?
5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile has a molecular weight of 402.23 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 2378025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).