3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

C17H15NO4S — CID 44508487

IUPAC3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCCN1C(C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H15NO4S/c1-2-18-15(16(19)12-8-4-3-5-9-12)17(20)13-10-6-7-11-14(13)23(18,21)22/h3-11,15H,2H2,1H3
InChIKeyDXTJDVSKQVGFMQ-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.14
Rot. Bonds3

About 3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (PubChem CID 44508487) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
PubChem CID44508487
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCCN1C(C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H15NO4S/c1-2-18-15(16(19)12-8-4-3-5-9-12)17(20)13-10-6-7-11-14(13)23(18,21)22/h3-11,15H,2H2,1H3
InChIKeyDXTJDVSKQVGFMQ-UHFFFAOYSA-N
XLogP2.14
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.14
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 3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of 3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (CID 44508487) is 3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is CCN1C(C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is DXTJDVSKQVGFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-2-18-15(16(19)12-8-4-3-5-9-12)17(20)13-10-6-7-11-14(13)23(18,21)22/h3-11,15H,2H2,1H3.
What are the key properties of 3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 329.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 44508487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).