3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid

C12H14BrNO4S — CID 84646892

IUPAC3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
SMILESCC1CN(CCC(=O)O)c2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C12H14BrNO4S/c1-8-7-14(5-4-12(15)16)10-6-9(13)2-3-11(10)19(8,17)18/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeyIBWWBSFRLDZNMC-UHFFFAOYSA-N
MW348.22 g/mol
LogP1.91
Rot. Bonds3

About 3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid

3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid (PubChem CID 84646892) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
PubChem CID84646892
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
SMILESCC1CN(CCC(=O)O)c2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C12H14BrNO4S/c1-8-7-14(5-4-12(15)16)10-6-9(13)2-3-11(10)19(8,17)18/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeyIBWWBSFRLDZNMC-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid with MolForge

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Related Compounds

3-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84646998
2-(7-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)ethanamine
CID 84645730
3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84646211
2-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)acetic acid
CID 84646886
4-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)butanoic acid
CID 117031007
4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid
CID 117031059
2-(5-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)acetic acid
CID 117200964
3-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]propanoic acid
CID 126712977
3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
CID 84646296
4-bromo-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 79580255
2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine
CID 84645757
2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid
CID 117031057

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
The IUPAC name of 3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid (CID 84646892) is 3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
The canonical SMILES for 3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid is CC1CN(CCC(=O)O)c2cc(Br)ccc2S1(=O)=O.
What is the InChIKey of 3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
The InChIKey is IBWWBSFRLDZNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-8-7-14(5-4-12(15)16)10-6-9(13)2-3-11(10)19(8,17)18/h2-3,6,8H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
3-(6-bromo-2-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 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid is sourced from PubChem (CID 84646892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).