2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one

C12H13NO2S2 — CID 116830131

IUPAC2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one
SMILESCSCC(=O)c1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C12H13NO2S2/c1-7-12(15)13-9-5-8(10(14)6-16-2)3-4-11(9)17-7/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyWJSDDDNLOYSYQG-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.66
Rot. Bonds3

About 2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one

2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one (PubChem CID 116830131) has the molecular formula C12H13NO2S2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one
PubChem CID116830131
Molecular FormulaC12H13NO2S2
Molecular Weight267.38 g/mol
Exact Mass267.04
IUPAC Name2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one
SMILESCSCC(=O)c1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C12H13NO2S2/c1-7-12(15)13-9-5-8(10(14)6-16-2)3-4-11(9)17-7/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyWJSDDDNLOYSYQG-UHFFFAOYSA-N
XLogP2.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N,2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42886140
N-ethyl-N,2-dimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023523
(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999
2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42889102
N-(1-adamantyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51147333
phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 42977549
N-butyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51155062
2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 35430102
N-[(2S)-1-aminopropan-2-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 120508598
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid
CID 125145617

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one (CID 116830131) is 2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one is CSCC(=O)c1ccc2c(c1)NC(=O)C(C)S2.
What is the InChIKey of 2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is WJSDDDNLOYSYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-7-12(15)13-9-5-8(10(14)6-16-2)3-4-11(9)17-7/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of 2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one?
2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 267.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methylsulfanylacetyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116830131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).