3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid

C7H8BrNO2S2 — CID 79399343

IUPAC3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C7H8BrNO2S2/c1-4(6(10)11)2-12-7-9-5(8)3-13-7/h3-4H,2H2,1H3,(H,10,11)
InChIKeyVGUREGHARQVUEJ-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.72
Rot. Bonds4

About 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid

3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 79399343) has the molecular formula C7H8BrNO2S2 and a molecular weight of 282.18 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID79399343
Molecular FormulaC7H8BrNO2S2
Molecular Weight282.18 g/mol
Exact Mass280.92
IUPAC Name3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C7H8BrNO2S2/c1-4(6(10)11)2-12-7-9-5(8)3-13-7/h3-4H,2H2,1H3,(H,10,11)
InChIKeyVGUREGHARQVUEJ-UHFFFAOYSA-N
XLogP2.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid (CID 79399343) is 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid is CC(CSc1nc(Br)cs1)C(=O)O.
What is the InChIKey of 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is VGUREGHARQVUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S2/c1-4(6(10)11)2-12-7-9-5(8)3-13-7/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid?
3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 282.18 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 79399343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).