methyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate

C15H12N2O2S — CID 115422844

IUPACmethyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2nccc3ccccc23)sc1C
InChIInChI=1S/C15H12N2O2S/c1-9-12(15(18)19-2)17-14(20-9)13-11-6-4-3-5-10(11)7-8-16-13/h3-8H,1-2H3
InChIKeyGUEWRJKIUMHHPG-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.45
Rot. Bonds2

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

methyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 115422844) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID115422844
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Namemethyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2nccc3ccccc23)sc1C
InChIInChI=1S/C15H12N2O2S/c1-9-12(15(18)19-2)17-14(20-9)13-11-6-4-3-5-10(11)7-8-16-13/h3-8H,1-2H3
InChIKeyGUEWRJKIUMHHPG-UHFFFAOYSA-N
XLogP3.45
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate (CID 115422844) is methyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2nccc3ccccc23)sc1C.
What is the InChIKey of methyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is GUEWRJKIUMHHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-9-12(15(18)19-2)17-14(20-9)13-11-6-4-3-5-10(11)7-8-16-13/h3-8H,1-2H3.
What are the key properties of methyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isoquinolin-1-yl-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115422844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).