2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid

C20H14N2O3S — CID 11545045

IUPAC2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(-c3cccc4cnccc34)cc2)n1
InChIInChI=1S/C20H14N2O3S/c23-20(24)18-12-26-19(22-18)11-25-15-6-4-13(5-7-15)16-3-1-2-14-10-21-9-8-17(14)16/h1-10,12H,11H2,(H,23,24)
InChIKeyCQXFFHFJQMXUBZ-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.64
Rot. Bonds5

About 2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid

2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 11545045) has the molecular formula C20H14N2O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID11545045
Molecular FormulaC20H14N2O3S
Molecular Weight362.41 g/mol
Exact Mass362.07
IUPAC Name2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(-c3cccc4cnccc34)cc2)n1
InChIInChI=1S/C20H14N2O3S/c23-20(24)18-12-26-19(22-18)11-25-15-6-4-13(5-7-15)16-3-1-2-14-10-21-9-8-17(14)16/h1-10,12H,11H2,(H,23,24)
InChIKeyCQXFFHFJQMXUBZ-UHFFFAOYSA-N
XLogP4.64
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 11427951
2-[(3-hydroxyphenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117187072
2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117187087
1-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 2744803
5-(4-phenoxyphenyl)isoquinoline-3-carboxylic acid
CID 167987957
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20992347
2-isoquinolin-5-yl-1,3-oxazole-4-carboxylic acid
CID 122563207
5-isoquinolin-5-ylpyridine-3-carboxylic acid
CID 56828979
2-fluoro-4-isoquinolin-5-ylbenzoic acid
CID 62811951
3-isoquinolin-5-ylpyridine-2-carboxylic acid
CID 107525025
N-[(2S)-butan-2-yl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93158707
morpholin-4-yl-[2-(phenoxymethyl)-1,3-thiazol-4-yl]methanone
CID 24712645

Frequently Asked Questions

What is the IUPAC name of 2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid (CID 11545045) is 2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(COc2ccc(-c3cccc4cnccc34)cc2)n1.
What is the InChIKey of 2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CQXFFHFJQMXUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S/c23-20(24)18-12-26-19(22-18)11-25-15-6-4-13(5-7-15)16-3-1-2-14-10-21-9-8-17(14)16/h1-10,12H,11H2,(H,23,24).
What are the key properties of 2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 362.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-isoquinolin-5-ylphenoxy)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 11545045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).