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

C13H16BrNO4S — CID 84646997

IUPAC3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
SMILESCc1cc(Br)c2c(c1)S(=O)(=O)CC(C)N2CCC(=O)O
InChIInChI=1S/C13H16BrNO4S/c1-8-5-10(14)13-11(6-8)20(18,19)7-9(2)15(13)4-3-12(16)17/h5-6,9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyUNIOTQAOZAKQCU-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.21
Rot. Bonds3

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

3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid (PubChem CID 84646997) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
PubChem CID84646997
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
SMILESCc1cc(Br)c2c(c1)S(=O)(=O)CC(C)N2CCC(=O)O
InChIInChI=1S/C13H16BrNO4S/c1-8-5-10(14)13-11(6-8)20(18,19)7-9(2)15(13)4-3-12(16)17/h5-6,9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyUNIOTQAOZAKQCU-UHFFFAOYSA-N
XLogP2.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
The IUPAC name of 3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid (CID 84646997) is 3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
The canonical SMILES for 3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid is Cc1cc(Br)c2c(c1)S(=O)(=O)CC(C)N2CCC(=O)O.
What is the InChIKey of 3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
The InChIKey is UNIOTQAOZAKQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-8-5-10(14)13-11(6-8)20(18,19)7-9(2)15(13)4-3-12(16)17/h5-6,9H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid is sourced from PubChem (CID 84646997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).