[2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate

C19H17NO5S — CID 46908010

IUPAC[2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate
SMILESCC(=O)OC1=C(C(=O)c2ccc(C)cc2)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H17NO5S/c1-12-8-10-14(11-9-12)18(22)17-19(25-13(2)21)15-6-4-5-7-16(15)26(23,24)20(17)3/h4-11H,1-3H3
InChIKeyNEZLJXNODAXPSV-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.74
Rot. Bonds3

About [2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate

[2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate (PubChem CID 46908010) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is [2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate.

Molecular Properties

Compound Name[2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate
PubChem CID46908010
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name[2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate
SMILESCC(=O)OC1=C(C(=O)c2ccc(C)cc2)N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H17NO5S/c1-12-8-10-14(11-9-12)18(22)17-19(25-13(2)21)15-6-4-5-7-16(15)26(23,24)20(17)3/h4-11H,1-3H3
InChIKeyNEZLJXNODAXPSV-UHFFFAOYSA-N
XLogP2.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate?
The IUPAC name of [2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate (CID 46908010) is [2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate.
What is the SMILES notation for [2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate?
The canonical SMILES for [2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate is CC(=O)OC1=C(C(=O)c2ccc(C)cc2)N(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of [2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate?
The InChIKey is NEZLJXNODAXPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-12-8-10-14(11-9-12)18(22)17-19(25-13(2)21)15-6-4-5-7-16(15)26(23,24)20(17)3/h4-11H,1-3H3.
What are the key properties of [2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate?
[2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate has a molecular weight of 371.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate is sourced from PubChem (CID 46908010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).