3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

C17H13Cl2NO4S — CID 123512616

IUPAC3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCCN1C(C(=O)c2ccc(Cl)c(Cl)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H13Cl2NO4S/c1-2-20-15(16(21)10-7-8-12(18)13(19)9-10)17(22)11-5-3-4-6-14(11)25(20,23)24/h3-9,15H,2H2,1H3
InChIKeyREJPEQJWXURMLP-UHFFFAOYSA-N
MW398.27 g/mol
LogP3.45
Rot. Bonds3

About 3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (PubChem CID 123512616) has the molecular formula C17H13Cl2NO4S and a molecular weight of 398.27 g/mol. Its IUPAC name is 3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
PubChem CID123512616
Molecular FormulaC17H13Cl2NO4S
Molecular Weight398.27 g/mol
Exact Mass396.99
IUPAC Name3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCCN1C(C(=O)c2ccc(Cl)c(Cl)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H13Cl2NO4S/c1-2-20-15(16(21)10-7-8-12(18)13(19)9-10)17(22)11-5-3-4-6-14(11)25(20,23)24/h3-9,15H,2H2,1H3
InChIKeyREJPEQJWXURMLP-UHFFFAOYSA-N
XLogP3.45
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.45
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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Related Compounds

3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid
CID 91369564
[(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone
CID 7367131
[(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone
CID 7395864
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzonitrile
CID 90866964
3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one
CID 57377707
1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid
CID 70451061
7-bromo-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91016826
7-tert-butyl-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91316808
(3R)-2-benzyl-1,1,4-trioxo-N-pyrimidin-2-yl-3H-1λ6,2-benzothiazine-3-carboxamide
CID 7582851
(3,4-dichlorophenyl)-[(2S)-2,3-dimethylcyclopropyl]methanone
CID 126593158
methyl 2-(3-chloro-2-methylphenyl)-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carboxylate
CID 91386292
4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid
CID 7767604

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of 3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (CID 123512616) is 3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is CCN1C(C(=O)c2ccc(Cl)c(Cl)c2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is REJPEQJWXURMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO4S/c1-2-20-15(16(21)10-7-8-12(18)13(19)9-10)17(22)11-5-3-4-6-14(11)25(20,23)24/h3-9,15H,2H2,1H3.
What are the key properties of 3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 398.27 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 123512616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).