methyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate

C13H13NO4S — CID 10660309

IUPACmethyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate
SMILESCOC(=O)CC1Sc2ccccc2N=C1C(=O)OC
InChIInChI=1S/C13H13NO4S/c1-17-11(15)7-10-12(13(16)18-2)14-8-5-3-4-6-9(8)19-10/h3-6,10H,7H2,1-2H3
InChIKeyPWYKLTQHUFTDQU-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.97
Rot. Bonds3

About methyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate

methyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate (PubChem CID 10660309) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate
PubChem CID10660309
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Namemethyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate
SMILESCOC(=O)CC1Sc2ccccc2N=C1C(=O)OC
InChIInChI=1S/C13H13NO4S/c1-17-11(15)7-10-12(13(16)18-2)14-8-5-3-4-6-9(8)19-10/h3-6,10H,7H2,1-2H3
InChIKeyPWYKLTQHUFTDQU-UHFFFAOYSA-N
XLogP1.97
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate?
The IUPAC name of methyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate (CID 10660309) is methyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate is COC(=O)CC1Sc2ccccc2N=C1C(=O)OC.
What is the InChIKey of methyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate?
The InChIKey is PWYKLTQHUFTDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-17-11(15)7-10-12(13(16)18-2)14-8-5-3-4-6-9(8)19-10/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate?
methyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxy-2-oxoethyl)-2H-1,4-benzothiazine-3-carboxylate is sourced from PubChem (CID 10660309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).