2-benzoyl-4-methyl-1,4-thiazin-3-one

C12H11NO2S — CID 134987118

IUPAC2-benzoyl-4-methyl-1,4-thiazin-3-one
SMILESCN1C=CSC(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C12H11NO2S/c1-13-7-8-16-11(12(13)15)10(14)9-5-3-2-4-6-9/h2-8,11H,1H3
InChIKeyPHEGZDTXKNDOMT-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.91
Rot. Bonds2

About 2-benzoyl-4-methyl-1,4-thiazin-3-one

2-benzoyl-4-methyl-1,4-thiazin-3-one (PubChem CID 134987118) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-benzoyl-4-methyl-1,4-thiazin-3-one.

Molecular Properties

Compound Name2-benzoyl-4-methyl-1,4-thiazin-3-one
PubChem CID134987118
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-benzoyl-4-methyl-1,4-thiazin-3-one
SMILESCN1C=CSC(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C12H11NO2S/c1-13-7-8-16-11(12(13)15)10(14)9-5-3-2-4-6-9/h2-8,11H,1H3
InChIKeyPHEGZDTXKNDOMT-UHFFFAOYSA-N
XLogP1.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-benzoyl-4-methyl-1,4-thiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-5-benzoyl-1-methyl-1,3-diazinane-2,4,6-trione
CID 124528060
(4-benzoyl-1-methylpyrrolidin-3-yl)-phenylmethanone
CID 4269490
(1-methyl-2H-pyridin-2-yl)-phenylmethanone
CID 19788053
benzoic acid;ethane;ethene
CID 143334069
[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6348954
[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6565595
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
benzoic acid;ethene
CID 160765727
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
(4S,5S)-5-benzoyl-2-methyl-4-(4-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one
CID 162404433
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
2-benzoylcyclopentane-1,3-dione
CID 15625879

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-4-methyl-1,4-thiazin-3-one?
The IUPAC name of 2-benzoyl-4-methyl-1,4-thiazin-3-one (CID 134987118) is 2-benzoyl-4-methyl-1,4-thiazin-3-one.
What is the SMILES notation for 2-benzoyl-4-methyl-1,4-thiazin-3-one?
The canonical SMILES for 2-benzoyl-4-methyl-1,4-thiazin-3-one is CN1C=CSC(C(=O)c2ccccc2)C1=O.
What is the InChIKey of 2-benzoyl-4-methyl-1,4-thiazin-3-one?
The InChIKey is PHEGZDTXKNDOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-13-7-8-16-11(12(13)15)10(14)9-5-3-2-4-6-9/h2-8,11H,1H3.
What are the key properties of 2-benzoyl-4-methyl-1,4-thiazin-3-one?
2-benzoyl-4-methyl-1,4-thiazin-3-one has a molecular weight of 233.29 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-4-methyl-1,4-thiazin-3-one is sourced from PubChem (CID 134987118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).