3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid

C7H9BrN2O4S2 — CID 122068336

IUPAC3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid
SMILESCc1nc(S(=O)(=O)NCCC(=O)O)sc1Br
InChIInChI=1S/C7H9BrN2O4S2/c1-4-6(8)15-7(10-4)16(13,14)9-3-2-5(11)12/h9H,2-3H2,1H3,(H,11,12)
InChIKeyCLMYFUXXVIMOTR-UHFFFAOYSA-N
MW329.20 g/mol
LogP0.97
Rot. Bonds5

About 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid

3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid (PubChem CID 122068336) has the molecular formula C7H9BrN2O4S2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid
PubChem CID122068336
Molecular FormulaC7H9BrN2O4S2
Molecular Weight329.20 g/mol
Exact Mass327.92
IUPAC Name3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid
SMILESCc1nc(S(=O)(=O)NCCC(=O)O)sc1Br
InChIInChI=1S/C7H9BrN2O4S2/c1-4-6(8)15-7(10-4)16(13,14)9-3-2-5(11)12/h9H,2-3H2,1H3,(H,11,12)
InChIKeyCLMYFUXXVIMOTR-UHFFFAOYSA-N
XLogP0.97
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid (CID 122068336) is 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid is Cc1nc(S(=O)(=O)NCCC(=O)O)sc1Br.
What is the InChIKey of 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid?
The InChIKey is CLMYFUXXVIMOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O4S2/c1-4-6(8)15-7(10-4)16(13,14)9-3-2-5(11)12/h9H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid?
3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid has a molecular weight of 329.20 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 122068336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).