2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid

C11H12BrNO4S — CID 84646452

IUPAC2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid
SMILESCC1Nc2ccc(Br)cc2S(=O)(=O)C1CC(=O)O
InChIInChI=1S/C11H12BrNO4S/c1-6-9(5-11(14)15)18(16,17)10-4-7(12)2-3-8(10)13-6/h2-4,6,9,13H,5H2,1H3,(H,14,15)
InChIKeySMOCSHDIVZBFEK-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.88
Rot. Bonds2

About 2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid

2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid (PubChem CID 84646452) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid
PubChem CID84646452
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid
SMILESCC1Nc2ccc(Br)cc2S(=O)(=O)C1CC(=O)O
InChIInChI=1S/C11H12BrNO4S/c1-6-9(5-11(14)15)18(16,17)10-4-7(12)2-3-8(10)13-6/h2-4,6,9,13H,5H2,1H3,(H,14,15)
InChIKeySMOCSHDIVZBFEK-UHFFFAOYSA-N
XLogP1.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid with MolForge

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Related Compounds

2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid
CID 84643300
6-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carboxylic acid
CID 84645795
2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid
CID 117200964
2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 57221280
methyl 2-(6-bromo-1,2,3,4-tetrahydroquinolin-2-yl)acetate
CID 10401600
(2S)-6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 97296326
2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
CID 84643266
2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
CID 84637580
2-(7-bromo-3,4-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)ethanol
CID 84646473
7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84646372
3-(7-bromo-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)propanoic acid
CID 79290535
methyl 2-(2-bromo-6,11-dihydro-5H-benzo[c][1]benzazepin-6-yl)acetate
CID 19591908

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid?
The IUPAC name of 2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid (CID 84646452) is 2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid.
What is the SMILES notation for 2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid?
The canonical SMILES for 2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid is CC1Nc2ccc(Br)cc2S(=O)(=O)C1CC(=O)O.
What is the InChIKey of 2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid?
The InChIKey is SMOCSHDIVZBFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c1-6-9(5-11(14)15)18(16,17)10-4-7(12)2-3-8(10)13-6/h2-4,6,9,13H,5H2,1H3,(H,14,15).
What are the key properties of 2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid?
2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid has a molecular weight of 334.19 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid is sourced from PubChem (CID 84646452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).