2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

C15H12N2O3S — CID 114360810

IUPAC2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(-c2cncc3ccccc23)sc1C(=O)O
InChIInChI=1S/C15H12N2O3S/c1-20-8-12-13(15(18)19)21-14(17-12)11-7-16-6-9-4-2-3-5-10(9)11/h2-7H,8H2,1H3,(H,18,19)
InChIKeyHSCQRHGDZPJCNH-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.20
Rot. Bonds4

About 2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360810) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360810
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(-c2cncc3ccccc23)sc1C(=O)O
InChIInChI=1S/C15H12N2O3S/c1-20-8-12-13(15(18)19)21-14(17-12)11-7-16-6-9-4-2-3-5-10(9)11/h2-7H,8H2,1H3,(H,18,19)
InChIKeyHSCQRHGDZPJCNH-UHFFFAOYSA-N
XLogP3.20
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(methoxymethyl)-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 114360750
5-acetyl-2-isoquinolin-4-yl-1,3-thiazole-4-carboxylic acid
CID 106696109
2-isoquinolin-1-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114359989
4-(methoxymethyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
CID 82227122
2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114359912
2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114359955
2-(4-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114358831
4-(methoxymethyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114359943
4-(methoxymethyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107920327
2-(3-bromofuran-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 106886087
2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360066
4-ethyl-2-(2-ethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 113459536

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 114360810) is 2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is COCc1nc(-c2cncc3ccccc23)sc1C(=O)O.
What is the InChIKey of 2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HSCQRHGDZPJCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-20-8-12-13(15(18)19)21-14(17-12)11-7-16-6-9-4-2-3-5-10(9)11/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).