methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate

C15H11NO5S — CID 12888522

IUPACmethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H11NO5S/c1-21-15(18)10-6-2-4-8-12(10)16-14(17)11-7-3-5-9-13(11)22(16,19)20/h2-9H,1H3
InChIKeyTVFCYLYKRBBQHZ-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.82
Rot. Bonds2

About methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate

methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate (PubChem CID 12888522) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
PubChem CID12888522
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Namemethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H11NO5S/c1-21-15(18)10-6-2-4-8-12(10)16-14(17)11-7-3-5-9-13(11)22(16,19)20/h2-9H,1H3
InChIKeyTVFCYLYKRBBQHZ-UHFFFAOYSA-N
XLogP1.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 971231
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-(2,4-dioxo-3-phenyl-5-sulfanylideneimidazolidin-1-yl)benzoate
CID 11772167
methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate
CID 11371270
methyl 2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoate
CID 117026428
methyl 2-(2-methylphenyl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 70248884
methyl 2-(2,3-dioxomorpholin-4-yl)benzoate
CID 117005546
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612158
methyl 2-(2-oxo-1H-imidazol-3-yl)benzoate
CID 172992933

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate?
The IUPAC name of methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate (CID 12888522) is methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate.
What is the SMILES notation for methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate?
The canonical SMILES for methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate is COC(=O)c1ccccc1N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate?
The InChIKey is TVFCYLYKRBBQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c1-21-15(18)10-6-2-4-8-12(10)16-14(17)11-7-3-5-9-13(11)22(16,19)20/h2-9H,1H3.
What are the key properties of methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate?
methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate has a molecular weight of 317.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 12888522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).