methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate

C18H15NO6S — CID 23612155

IUPACmethyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(OC(=O)c2ccccc2)c2ccccc2S(=O)(=O)N1C
InChIInChI=1S/C18H15NO6S/c1-19-15(18(21)24-2)16(25-17(20)12-8-4-3-5-9-12)13-10-6-7-11-14(13)26(19,22)23/h3-11H,1-2H3
InChIKeyFKIHYVQZEPPHJX-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.02
Rot. Bonds3

About methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate

methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 23612155) has the molecular formula C18H15NO6S and a molecular weight of 373.39 g/mol. Its IUPAC name is methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
PubChem CID23612155
Molecular FormulaC18H15NO6S
Molecular Weight373.39 g/mol
Exact Mass373.06
IUPAC Namemethyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(OC(=O)c2ccccc2)c2ccccc2S(=O)(=O)N1C
InChIInChI=1S/C18H15NO6S/c1-19-15(18(21)24-2)16(25-17(20)12-8-4-3-5-9-12)13-10-6-7-11-14(13)26(19,22)23/h3-11H,1-2H3
InChIKeyFKIHYVQZEPPHJX-UHFFFAOYSA-N
XLogP2.02
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612158
(3-benzoyl-2-methyl-1,1-dioxo-1lambda6,2-benzothiazin-4-yl) acetate
CID 2001435
methyl 4-[2-(4-methoxyphenoxy)acetyl]oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612166
(3-acetyl-1,1-dioxo-2-propyl-1λ6,2-benzothiazin-4-yl) benzoate
CID 23611990
methyl 4-(4-chlorobenzoyl)oxy-1,1-dioxo-2-propan-2-yl-1λ6,2-benzothiazine-3-carboxylate
CID 23612209
methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate
CID 54713078
[2-methyl-3-(4-methylbenzoyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] acetate
CID 46908010
[3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1lambda6,2-benzothiazin-4-yl] benzoate
CID 2055421
(2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate
CID 23612078
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 54703132

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate (CID 23612155) is methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1=C(OC(=O)c2ccccc2)c2ccccc2S(=O)(=O)N1C.
What is the InChIKey of methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is FKIHYVQZEPPHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6S/c1-19-15(18(21)24-2)16(25-17(20)12-8-4-3-5-9-12)13-10-6-7-11-14(13)26(19,22)23/h3-11H,1-2H3.
What are the key properties of methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 373.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 23612155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).