methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate

C12H13NO5S — CID 67635979

IUPACmethyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate
SMILESCCN1C(=O)CS(=O)(=O)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C12H13NO5S/c1-3-13-9-6-8(12(15)18-2)4-5-10(9)19(16,17)7-11(13)14/h4-6H,3,7H2,1-2H3
InChIKeyPMVNYTMQCWTIOY-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.61
Rot. Bonds2

About methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate

methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate (PubChem CID 67635979) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate
PubChem CID67635979
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate
SMILESCCN1C(=O)CS(=O)(=O)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C12H13NO5S/c1-3-13-9-6-8(12(15)18-2)4-5-10(9)19(16,17)7-11(13)14/h4-6H,3,7H2,1-2H3
InChIKeyPMVNYTMQCWTIOY-UHFFFAOYSA-N
XLogP0.61
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate
CID 19355027
1,1-dioxo-7-propanoyl-4-prop-2-ynyl-1λ6,4-benzothiazin-3-one
CID 84615977
methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 70322772
methyl (2R)-2,4-diethyl-3-oxo-1,4-benzoxazine-7-carboxylate
CID 10635262
methyl 4-methyl-3-oxo-1,2-dihydroquinoxaline-6-carboxylate
CID 91671836
methyl 4-ethyl-2-methyl-2,3-dihydro-1H-quinoxaline-6-carboxylate
CID 115096188
methyl 1-ethyl-3,4-dihydro-2H-quinoline-7-carboxylate
CID 134691949
methyl 4-[[2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 43954877
methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate
CID 155941546
methyl 2-(2-aminoethyl)-4-ethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 145271121
methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate
CID 82796254
methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate
CID 168662302

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate (CID 67635979) is methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate is CCN1C(=O)CS(=O)(=O)c2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate?
The InChIKey is PMVNYTMQCWTIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-3-13-9-6-8(12(15)18-2)4-5-10(9)19(16,17)7-11(13)14/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate?
methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate has a molecular weight of 283.31 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 67635979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).