7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid

C11H13NO5S — CID 84641583

IUPAC7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
SMILESCOc1ccc2c(c1)S(=O)(=O)C(C(=O)O)C(C)N2
InChIInChI=1S/C11H13NO5S/c1-6-10(11(13)14)18(15,16)9-5-7(17-2)3-4-8(9)12-6/h3-6,10,12H,1-2H3,(H,13,14)
InChIKeyRGRBNLBNZWKEQY-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.74
Rot. Bonds2

About 7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid

7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid (PubChem CID 84641583) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
PubChem CID84641583
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
SMILESCOc1ccc2c(c1)S(=O)(=O)C(C(=O)O)C(C)N2
InChIInChI=1S/C11H13NO5S/c1-6-10(11(13)14)18(15,16)9-5-7(17-2)3-4-8(9)12-6/h3-6,10,12H,1-2H3,(H,13,14)
InChIKeyRGRBNLBNZWKEQY-UHFFFAOYSA-N
XLogP0.74
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
CID 84641595
(7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)methanol
CID 84636572
(2S,3S)-5-methoxy-2,3-dimethyl-2,3-dihydro-1H-indole
CID 71486083
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)acetate
CID 21449392
6-methoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;hydrochloride
CID 70503014
5-methoxy-2-methyl-2,3-dihydro-1H-benzimidazole
CID 143474953
7-methoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 84620843
(7-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol
CID 84624913
7-methoxy-2,2-dimethyl-3,4-dihydro-1λ6,4-benzothiazine 1,1-dioxide
CID 84630049
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 67289393
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 158316657
2-(2,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 81008806

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid?
The IUPAC name of 7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid (CID 84641583) is 7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid.
What is the SMILES notation for 7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid?
The canonical SMILES for 7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid is COc1ccc2c(c1)S(=O)(=O)C(C(=O)O)C(C)N2.
What is the InChIKey of 7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid?
The InChIKey is RGRBNLBNZWKEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-6-10(11(13)14)18(15,16)9-5-7(17-2)3-4-8(9)12-6/h3-6,10,12H,1-2H3,(H,13,14).
What are the key properties of 7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid?
7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid has a molecular weight of 271.29 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid is sourced from PubChem (CID 84641583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).