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

C12H14BrNO4S — CID 84646884

IUPAC3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
SMILESCc1cc(Br)c2c(c1)S(=O)(=O)CCN2CCC(=O)O
InChIInChI=1S/C12H14BrNO4S/c1-8-6-9(13)12-10(7-8)19(17,18)5-4-14(12)3-2-11(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyNPVBCGPWISNSFF-UHFFFAOYSA-N
MW348.22 g/mol
LogP1.83
Rot. Bonds3

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

3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid (PubChem CID 84646884) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
PubChem CID84646884
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
SMILESCc1cc(Br)c2c(c1)S(=O)(=O)CCN2CCC(=O)O
InChIInChI=1S/C12H14BrNO4S/c1-8-6-9(13)12-10(7-8)19(17,18)5-4-14(12)3-2-11(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyNPVBCGPWISNSFF-UHFFFAOYSA-N
XLogP1.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
The IUPAC name of 3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid (CID 84646884) is 3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
The canonical SMILES for 3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid is Cc1cc(Br)c2c(c1)S(=O)(=O)CCN2CCC(=O)O.
What is the InChIKey of 3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
The InChIKey is NPVBCGPWISNSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-8-6-9(13)12-10(7-8)19(17,18)5-4-14(12)3-2-11(15)16/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid has a molecular weight of 348.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid is sourced from PubChem (CID 84646884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).