methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate

C17H15NO5S — CID 51100967

IUPACmethyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)c3ccccc3CS2(=O)=O)cc1
InChIInChI=1S/C17H15NO5S/c1-23-17(20)13-8-6-12(7-9-13)10-18-16(19)15-5-3-2-4-14(15)11-24(18,21)22/h2-9H,10-11H2,1H3
InChIKeyLUGNAFFSTDQIIU-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.96
Rot. Bonds3

About methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate

methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate (PubChem CID 51100967) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate
PubChem CID51100967
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Namemethyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)c3ccccc3CS2(=O)=O)cc1
InChIInChI=1S/C17H15NO5S/c1-23-17(20)13-8-6-12(7-9-13)10-18-16(19)15-5-3-2-4-14(15)11-24(18,21)22/h2-9H,10-11H2,1H3
InChIKeyLUGNAFFSTDQIIU-UHFFFAOYSA-N
XLogP1.96
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
CID 118707404
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
methyl 4-[(3-oxospiro[isoindole-1,4'-piperidine]-2-yl)methyl]benzoate
CID 139460074
methyl 4-[(7-bromo-3-oxo-1H-isoindol-2-yl)methyl]benzoate
CID 66690076
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
CID 20601400
methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92695017
methyl 4-[[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]methyl]benzoate
CID 2705977
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)acetamide
CID 94813038
methyl 4-[[3-[(1,3-dioxoisoindol-2-yl)methyl]piperidin-1-yl]methyl]benzoate
CID 18933367

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate (CID 51100967) is methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate is COC(=O)c1ccc(CN2C(=O)c3ccccc3CS2(=O)=O)cc1.
What is the InChIKey of methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate?
The InChIKey is LUGNAFFSTDQIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-23-17(20)13-8-6-12(7-9-13)10-18-16(19)15-5-3-2-4-14(15)11-24(18,21)22/h2-9H,10-11H2,1H3.
What are the key properties of methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate?
methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate has a molecular weight of 345.38 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,2,4-trioxo-1H-2λ6,3-benzothiazin-3-yl)methyl]benzoate is sourced from PubChem (CID 51100967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).