methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate

C19H17NO7S — CID 23612158

IUPACmethyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(OC(=O)c2ccccc2OC)c2ccccc2S(=O)(=O)N1C
InChIInChI=1S/C19H17NO7S/c1-20-16(19(22)26-3)17(13-9-5-7-11-15(13)28(20,23)24)27-18(21)12-8-4-6-10-14(12)25-2/h4-11H,1-3H3
InChIKeyWSDKTNZYVUIWJO-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.03
Rot. Bonds4

About methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate

methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 23612158) has the molecular formula C19H17NO7S and a molecular weight of 403.41 g/mol. Its IUPAC name is methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
PubChem CID23612158
Molecular FormulaC19H17NO7S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Namemethyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(OC(=O)c2ccccc2OC)c2ccccc2S(=O)(=O)N1C
InChIInChI=1S/C19H17NO7S/c1-20-16(19(22)26-3)17(13-9-5-7-11-15(13)28(20,23)24)27-18(21)12-8-4-6-10-14(12)25-2/h4-11H,1-3H3
InChIKeyWSDKTNZYVUIWJO-UHFFFAOYSA-N
XLogP2.03
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate (CID 23612158) is methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1=C(OC(=O)c2ccccc2OC)c2ccccc2S(=O)(=O)N1C.
What is the InChIKey of methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is WSDKTNZYVUIWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO7S/c1-20-16(19(22)26-3)17(13-9-5-7-11-15(13)28(20,23)24)27-18(21)12-8-4-6-10-14(12)25-2/h4-11H,1-3H3.
What are the key properties of methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 403.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 23612158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).