5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid

C15H16N2O2S — CID 82069059

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(C(=O)O)c(CN2CCc3ccccc3C2)s1
InChIInChI=1S/C15H16N2O2S/c1-10-16-14(15(18)19)13(20-10)9-17-7-6-11-4-2-3-5-12(11)8-17/h2-5H,6-9H2,1H3,(H,18,19)
InChIKeyJKQPMLJLDINMGQ-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.71
Rot. Bonds3

About 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid

5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 82069059) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID82069059
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(C(=O)O)c(CN2CCc3ccccc3C2)s1
InChIInChI=1S/C15H16N2O2S/c1-10-16-14(15(18)19)13(20-10)9-17-7-6-11-4-2-3-5-12(11)8-17/h2-5H,6-9H2,1H3,(H,18,19)
InChIKeyJKQPMLJLDINMGQ-UHFFFAOYSA-N
XLogP2.71
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid (CID 82069059) is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid is Cc1nc(C(=O)O)c(CN2CCc3ccccc3C2)s1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is JKQPMLJLDINMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-10-16-14(15(18)19)13(20-10)9-17-7-6-11-4-2-3-5-12(11)8-17/h2-5H,6-9H2,1H3,(H,18,19).
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid?
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82069059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).