2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

C17H15NO4S — CID 123983723

IUPAC2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCc1ccc(C(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)cc1
InChIInChI=1S/C17H15NO4S/c1-11-7-9-12(10-8-11)16(19)15-17(20)13-5-3-4-6-14(13)23(21,22)18(15)2/h3-10,15H,1-2H3
InChIKeyPIFPKZULFCNKTF-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.06
Rot. Bonds2

About 2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (PubChem CID 123983723) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
PubChem CID123983723
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCc1ccc(C(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)cc1
InChIInChI=1S/C17H15NO4S/c1-11-7-9-12(10-8-11)16(19)15-17(20)13-5-3-4-6-14(13)23(21,22)18(15)2/h3-10,15H,1-2H3
InChIKeyPIFPKZULFCNKTF-UHFFFAOYSA-N
XLogP2.06
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of 2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (CID 123983723) is 2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is Cc1ccc(C(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)cc1.
What is the InChIKey of 2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is PIFPKZULFCNKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-11-7-9-12(10-8-11)16(19)15-17(20)13-5-3-4-6-14(13)23(21,22)18(15)2/h3-10,15H,1-2H3.
What are the key properties of 2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 329.38 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 123983723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).