ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate

C13H15NO3S — CID 116994645

IUPACethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)SC(C)(C)C(=O)N2
InChIInChI=1S/C13H15NO3S/c1-4-17-11(15)8-5-6-9-10(7-8)18-13(2,3)12(16)14-9/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyHFOBSZIJLKPYRF-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.69
Rot. Bonds2

About ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate

ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate (PubChem CID 116994645) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate
PubChem CID116994645
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Nameethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)SC(C)(C)C(=O)N2
InChIInChI=1S/C13H15NO3S/c1-4-17-11(15)8-5-6-9-10(7-8)18-13(2,3)12(16)14-9/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyHFOBSZIJLKPYRF-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 10H-phenothiazine-3-carboxylate
CID 163320845
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
ethyl 2-oxo-1H-quinoline-7-carboxylate
CID 15091487
2,2,6,7-tetramethyl-4H-1,4-benzothiazin-3-one
CID 84623973
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
diethyl benzene-1,3-dicarboxylate
CID 12491
2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
CID 116994643
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3,4-diethoxybenzoate
CID 586407
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate
CID 115100203

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate (CID 116994645) is ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate is CCOC(=O)c1ccc2c(c1)SC(C)(C)C(=O)N2.
What is the InChIKey of ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate?
The InChIKey is HFOBSZIJLKPYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-4-17-11(15)8-5-6-9-10(7-8)18-13(2,3)12(16)14-9/h5-7H,4H2,1-3H3,(H,14,16).
What are the key properties of ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate?
ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate is sourced from PubChem (CID 116994645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).