2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid

C12H14BrNO4S — CID 84646886

IUPAC2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid
SMILESCc1cc(Br)c2c(c1)S(=O)(=O)C(C)CN2CC(=O)O
InChIInChI=1S/C12H14BrNO4S/c1-7-3-9(13)12-10(4-7)19(17,18)8(2)5-14(12)6-11(15)16/h3-4,8H,5-6H2,1-2H3,(H,15,16)
InChIKeyZENDFNIWHJOEPT-UHFFFAOYSA-N
MW348.22 g/mol
LogP1.82
Rot. Bonds2

About 2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid

2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid (PubChem CID 84646886) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid
PubChem CID84646886
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid
SMILESCc1cc(Br)c2c(c1)S(=O)(=O)C(C)CN2CC(=O)O
InChIInChI=1S/C12H14BrNO4S/c1-7-3-9(13)12-10(4-7)19(17,18)8(2)5-14(12)6-11(15)16/h3-4,8H,5-6H2,1-2H3,(H,15,16)
InChIKeyZENDFNIWHJOEPT-UHFFFAOYSA-N
XLogP1.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid?
The IUPAC name of 2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid (CID 84646886) is 2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid is Cc1cc(Br)c2c(c1)S(=O)(=O)C(C)CN2CC(=O)O.
What is the InChIKey of 2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid?
The InChIKey is ZENDFNIWHJOEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-7-3-9(13)12-10(4-7)19(17,18)8(2)5-14(12)6-11(15)16/h3-4,8H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid?
2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid has a molecular weight of 348.22 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid is sourced from PubChem (CID 84646886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).