5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile

C17H12N3O4S+ — CID 7815955

IUPAC5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile
SMILESCOc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3[nH+]ccs3)c2)c1
InChIInChI=1S/C17H11N3O4S/c1-24-12-2-3-14(21)13(7-12)15(22)11-6-10(8-18)16(23)20(9-11)17-19-4-5-25-17/h2-7,9,21H,1H3/p+1
InChIKeyQSXLTFLMENFXJI-UHFFFAOYSA-O
MW354.37 g/mol
LogP1.53
Rot. Bonds4

About 5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile

5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile (PubChem CID 7815955) has the molecular formula C17H12N3O4S+ and a molecular weight of 354.37 g/mol. Its IUPAC name is 5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile
PubChem CID7815955
Molecular FormulaC17H12N3O4S+
Molecular Weight354.37 g/mol
Exact Mass354.05
IUPAC Name5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile
SMILESCOc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3[nH+]ccs3)c2)c1
InChIInChI=1S/C17H11N3O4S/c1-24-12-2-3-14(21)13(7-12)15(22)11-6-10(8-18)16(23)20(9-11)17-19-4-5-25-17/h2-7,9,21H,1H3/p+1
InChIKeyQSXLTFLMENFXJI-UHFFFAOYSA-O
XLogP1.53
TPSA106.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile with MolForge

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Related Compounds

5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(4-phenoxyphenyl)pyridine-3-carbonitrile
CID 3613028
1-(2-ethoxyphenyl)-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile
CID 2369250
5-(2-hydroxy-5-methylbenzoyl)-1-(2-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 2368060
5-(5-chloro-2-hydroxybenzoyl)-1-(2-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 2367263
5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
CID 2378025
1-(4-chlorophenyl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 3301984
(2-hydroxy-5-methoxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 139707986
5-(5-bromo-2-hydroxybenzoyl)-1-(1-methoxypropan-2-yl)-2-oxopyridine-3-carbonitrile
CID 22109223
5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile
CID 2378028
(2-hydroxy-5-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 12761367
5-(5-methoxy-2-phenylmethoxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile
CID 29432740
(5-fluoro-2-hydroxyphenyl)-(4-methoxyphenyl)methanone
CID 10354543

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile (CID 7815955) is 5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile is COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3[nH+]ccs3)c2)c1.
What is the InChIKey of 5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile?
The InChIKey is QSXLTFLMENFXJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H11N3O4S/c1-24-12-2-3-14(21)13(7-12)15(22)11-6-10(8-18)16(23)20(9-11)17-19-4-5-25-17/h2-7,9,21H,1H3/p+1.
What are the key properties of 5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile?
5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile has a molecular weight of 354.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-3-ium-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 7815955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).