2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid

C14H10N2O2S — CID 113306488

IUPAC2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(-c2nccc3ccccc23)nc1C(=O)O
InChIInChI=1S/C14H10N2O2S/c1-8-11(14(17)18)16-13(19-8)12-10-5-3-2-4-9(10)6-7-15-12/h2-7H,1H3,(H,17,18)
InChIKeyLHJCXHFLLLMQER-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.36
Rot. Bonds2

About 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid

2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 113306488) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID113306488
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(-c2nccc3ccccc23)nc1C(=O)O
InChIInChI=1S/C14H10N2O2S/c1-8-11(14(17)18)16-13(19-8)12-10-5-3-2-4-9(10)6-7-15-12/h2-7H,1H3,(H,17,18)
InChIKeyLHJCXHFLLLMQER-UHFFFAOYSA-N
XLogP3.36
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid (CID 113306488) is 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(-c2nccc3ccccc23)nc1C(=O)O.
What is the InChIKey of 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is LHJCXHFLLLMQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c1-8-11(14(17)18)16-13(19-8)12-10-5-3-2-4-9(10)6-7-15-12/h2-7H,1H3,(H,17,18).
What are the key properties of 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid?
2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 113306488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).