methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate

C12H15NO4S — CID 19354941

IUPACmethyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)CN(C)CS2(=O)=O
InChIInChI=1S/C12H15NO4S/c1-8-4-9-6-13(2)7-18(15,16)11(9)5-10(8)12(14)17-3/h4-5H,6-7H2,1-3H3
InChIKeyPAPLKESSEOSYTI-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.96
Rot. Bonds1

About methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate

methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate (PubChem CID 19354941) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate
PubChem CID19354941
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)CN(C)CS2(=O)=O
InChIInChI=1S/C12H15NO4S/c1-8-4-9-6-13(2)7-18(15,16)11(9)5-10(8)12(14)17-3/h4-5H,6-7H2,1-3H3
InChIKeyPAPLKESSEOSYTI-UHFFFAOYSA-N
XLogP0.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate with MolForge

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Related Compounds

methyl 4,6-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-7-carboxylate
CID 19354835
methyl 5-methyl-1,1-dioxo-2,3-dihydro-1,3-benzothiazole-6-carboxylate
CID 19354789
methyl 6-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate
CID 19355146
methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate
CID 19355027
methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate
CID 19354724
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate
CID 59019297
methyl 1,6-dimethylbenzimidazole-5-carboxylate
CID 121006340
methyl 5-acetyl-4-hydroxy-2-methylbenzoate
CID 13227613
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 161344713

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate?
The IUPAC name of methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate (CID 19354941) is methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate.
What is the SMILES notation for methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate?
The canonical SMILES for methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate is COC(=O)c1cc2c(cc1C)CN(C)CS2(=O)=O.
What is the InChIKey of methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate?
The InChIKey is PAPLKESSEOSYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8-4-9-6-13(2)7-18(15,16)11(9)5-10(8)12(14)17-3/h4-5H,6-7H2,1-3H3.
What are the key properties of methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate?
methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate is sourced from PubChem (CID 19354941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).