6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one

C13H11N3OS — CID 168925221

IUPAC6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(-c3cnc(N)s3)ccc2c1=O
InChIInChI=1S/C13H11N3OS/c1-16-5-4-8-6-9(2-3-10(8)12(16)17)11-7-15-13(14)18-11/h2-7H,1H3,(H2,14,15)
InChIKeyGCLOISSGEYKCEU-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.24
Rot. Bonds1

About 6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one

6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one (PubChem CID 168925221) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one
PubChem CID168925221
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(-c3cnc(N)s3)ccc2c1=O
InChIInChI=1S/C13H11N3OS/c1-16-5-4-8-6-9(2-3-10(8)12(16)17)11-7-15-13(14)18-11/h2-7H,1H3,(H2,14,15)
InChIKeyGCLOISSGEYKCEU-UHFFFAOYSA-N
XLogP2.24
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one?
The IUPAC name of 6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one (CID 168925221) is 6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one?
The canonical SMILES for 6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one is Cn1ccc2cc(-c3cnc(N)s3)ccc2c1=O.
What is the InChIKey of 6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one?
The InChIKey is GCLOISSGEYKCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-16-5-4-8-6-9(2-3-10(8)12(16)17)11-7-15-13(14)18-11/h2-7H,1H3,(H2,14,15).
What are the key properties of 6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one?
6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one has a molecular weight of 257.32 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-1,3-thiazol-5-yl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 168925221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).