5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid

C11H12BrNO4S — CID 84646462

IUPAC5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid
SMILESCc1cc(Br)c2c(c1)S(=O)(=O)CC(C(=O)O)N2C
InChIInChI=1S/C11H12BrNO4S/c1-6-3-7(12)10-9(4-6)18(16,17)5-8(11(14)15)13(10)2/h3-4,8H,5H2,1-2H3,(H,14,15)
InChIKeyDMJLAUWUOZCAGC-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.43
Rot. Bonds1

About 5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid

5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid (PubChem CID 84646462) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid
PubChem CID84646462
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid
SMILESCc1cc(Br)c2c(c1)S(=O)(=O)CC(C(=O)O)N2C
InChIInChI=1S/C11H12BrNO4S/c1-6-3-7(12)10-9(4-6)18(16,17)5-8(11(14)15)13(10)2/h3-4,8H,5H2,1-2H3,(H,14,15)
InChIKeyDMJLAUWUOZCAGC-UHFFFAOYSA-N
XLogP1.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid with MolForge

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Related Compounds

3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84646997
3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84646884
7-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid
CID 84637578
3-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84646998
2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid
CID 84646886
5-bromo-3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
CID 84646292
2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
CID 84610221
2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84639504
5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84646356
1-(2-bromo-4,6-dimethylphenyl)-4-methylpiperazine
CID 139516195
2-bromo-6-fluoro-4-methylbenzoic acid
CID 119019979
(5-bromo-4,7-dimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)methanol
CID 84643774

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid?
The IUPAC name of 5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid (CID 84646462) is 5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid?
The canonical SMILES for 5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid is Cc1cc(Br)c2c(c1)S(=O)(=O)CC(C(=O)O)N2C.
What is the InChIKey of 5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid?
The InChIKey is DMJLAUWUOZCAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c1-6-3-7(12)10-9(4-6)18(16,17)5-8(11(14)15)13(10)2/h3-4,8H,5H2,1-2H3,(H,14,15).
What are the key properties of 5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid?
5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid has a molecular weight of 334.19 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid is sourced from PubChem (CID 84646462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).