Methyl 1-methyl-2,2,4-trioxo-1,2,3,4-tetrahydro-2,1-benzothiazine-7-carboxylate 97%|methyl 1-methyl-2,2,4-trioxo-3,4-dihydro-1H-2$l^{6},1-benzothiazine-7-carboxylate|methyl 1-methyl-2,2,4-trioxo-3H-...

General Information

Structure

Molecular Formula

C₁₁H₁₁NO₅S

Molecular Mass

269.27374

Exact Mass

269.03579346

Charge

InChI

InChI=1S/C11H11NO5S/c1-12-9-5-7(11(14)17-2)3-4-8(9)10(13)6-18(12,15)16/h3-5H,6H2,1-2H3

InChIKey

UEHJSPSKPQORNS-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)CC2=O

Isomeric Smiles

S1(=O)(=O)CC(=O)c2c(cc(cc2)C(=O)OC)N1C

Calculated Properties

JChem

Acid pKa

5.0466948

H Acceptors

H Donor

LogD (pH = 5.5)

-0.29355785

LogD (pH = 7.4)

-1.9494977

Log P

0.28908223

Molar Refractivity

63.8783

Polarizability

25.034891

Polar Surface Area

80.75

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Methyl 1-methyl-2,2,4-trioxo-1,2,3,4-tetrahydro-2,1-benzothiazine-7-carboxylate 97%3,4-Dihydro-2,2-dioxo-7-methoxycarbonyl-1-methylbenzo[2,1-c]thiazin-4-one

IUPAC name

methyl 1-methyl-2,2,4-trioxo-3,4-dihydro-1H-2$l^{6},1-benzothiazine-7-carboxylate

IUPAC Traditional name

methyl 1-methyl-2,2,4-trioxo-3H-2$l^{6},1-benzothiazine-7-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD00052152

PubChem SID

162074745

PubChem CID

2778961

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• MDL Number

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:87705