methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate

C12H13NO5S — CID 115095848

IUPACmethyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate
SMILESCOC(=O)c1cccc2c1NC(C)(C)C(=O)S2(=O)=O
InChIInChI=1S/C12H13NO5S/c1-12(2)11(15)19(16,17)8-6-4-5-7(9(8)13-12)10(14)18-3/h4-6,13H,1-3H3
InChIKeyNMRHREHSJBMQOF-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.98
Rot. Bonds1

About methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate

methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate (PubChem CID 115095848) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate
PubChem CID115095848
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate
SMILESCOC(=O)c1cccc2c1NC(C)(C)C(=O)S2(=O)=O
InChIInChI=1S/C12H13NO5S/c1-12(2)11(15)19(16,17)8-6-4-5-7(9(8)13-12)10(14)18-3/h4-6,13H,1-3H3
InChIKeyNMRHREHSJBMQOF-UHFFFAOYSA-N
XLogP0.98
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-5-carboxylate
CID 115095731
methyl 3,3-dimethyl-2-oxo-4H-1,4-benzothiazine-5-carboxylate
CID 115095853
ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate
CID 153394820
methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carboxylate
CID 127243793
methyl 4,4-dimethyl-2-oxo-1,3-dihydroquinoline-8-carboxylate
CID 68501471
methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate
CID 115096573
methyl 3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylate
CID 115095927
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate
CID 115098711
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
CID 59153381
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate
CID 115098592
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate (CID 115095848) is methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate is COC(=O)c1cccc2c1NC(C)(C)C(=O)S2(=O)=O.
What is the InChIKey of methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate?
The InChIKey is NMRHREHSJBMQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-12(2)11(15)19(16,17)8-6-4-5-7(9(8)13-12)10(14)18-3/h4-6,13H,1-3H3.
What are the key properties of methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate?
methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate has a molecular weight of 283.31 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate is sourced from PubChem (CID 115095848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).