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

C12H13NO3S — CID 115096573

IUPACmethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate
SMILESCOC(=O)c1cccc2c1NC(=O)C(C)(C)S2
InChIInChI=1S/C12H13NO3S/c1-12(2)11(15)13-9-7(10(14)16-3)5-4-6-8(9)17-12/h4-6H,1-3H3,(H,13,15)
InChIKeyVDZFDEZHEMLDLA-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.30
Rot. Bonds1

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

methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate (PubChem CID 115096573) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate
PubChem CID115096573
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Namemethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate
SMILESCOC(=O)c1cccc2c1NC(=O)C(C)(C)S2
InChIInChI=1S/C12H13NO3S/c1-12(2)11(15)13-9-7(10(14)16-3)5-4-6-8(9)17-12/h4-6H,1-3H3,(H,13,15)
InChIKeyVDZFDEZHEMLDLA-UHFFFAOYSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,3-dimethyl-2-oxo-4H-1,4-benzothiazine-5-carboxylate
CID 115095853
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate
CID 115098711
methyl 3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylate
CID 115095927
methyl 4-oxospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-6-carboxylate
CID 115100058
methyl 4,4-dimethyl-2-oxo-1,3-dihydroquinoline-8-carboxylate
CID 68501471
ethane;methyl 2,2-dimethyl-3-sulfanylidene-1,4-dihydroquinoxaline-5-carboxylate
CID 153394820
methyl spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-6-carboxylate
CID 115099947
methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate
CID 115095848
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
CID 59153381
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate (CID 115096573) is methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate is COC(=O)c1cccc2c1NC(=O)C(C)(C)S2.
What is the InChIKey of methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate?
The InChIKey is VDZFDEZHEMLDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-12(2)11(15)13-9-7(10(14)16-3)5-4-6-8(9)17-12/h4-6H,1-3H3,(H,13,15).
What are the key properties of methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate?
methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-5-carboxylate is sourced from PubChem (CID 115096573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).