2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one

C18H16N2O3S — CID 122633741

IUPAC2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one
SMILESCN1Cc2ccc(-c3cn(C)c(=O)c4ccccc34)cc2S1(=O)=O
InChIInChI=1S/C18H16N2O3S/c1-19-11-16(14-5-3-4-6-15(14)18(19)21)12-7-8-13-10-20(2)24(22,23)17(13)9-12/h3-9,11H,10H2,1-2H3
InChIKeyPGBBIPXLGUYYEM-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.34
Rot. Bonds1

About 2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one

2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one (PubChem CID 122633741) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one
PubChem CID122633741
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one
SMILESCN1Cc2ccc(-c3cn(C)c(=O)c4ccccc34)cc2S1(=O)=O
InChIInChI=1S/C18H16N2O3S/c1-19-11-16(14-5-3-4-6-15(14)18(19)21)12-7-8-13-10-20(2)24(22,23)17(13)9-12/h3-9,11H,10H2,1-2H3
InChIKeyPGBBIPXLGUYYEM-UHFFFAOYSA-N
XLogP2.34
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one?
The IUPAC name of 2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one (CID 122633741) is 2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one.
What is the SMILES notation for 2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one?
The canonical SMILES for 2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one is CN1Cc2ccc(-c3cn(C)c(=O)c4ccccc34)cc2S1(=O)=O.
What is the InChIKey of 2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one?
The InChIKey is PGBBIPXLGUYYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-19-11-16(14-5-3-4-6-15(14)18(19)21)12-7-8-13-10-20(2)24(22,23)17(13)9-12/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one?
2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one has a molecular weight of 340.40 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)isoquinolin-1-one is sourced from PubChem (CID 122633741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).