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

C6H6BrNO2S2 — CID 79398733

IUPAC3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc(Br)cs1
InChIInChI=1S/C6H6BrNO2S2/c7-4-3-12-6(8-4)11-2-1-5(9)10/h3H,1-2H2,(H,9,10)
InChIKeyUWTUTVBSGCZEBQ-UHFFFAOYSA-N
MW268.16 g/mol
LogP2.47
Rot. Bonds4

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

3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 79398733) has the molecular formula C6H6BrNO2S2 and a molecular weight of 268.16 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
PubChem CID79398733
Molecular FormulaC6H6BrNO2S2
Molecular Weight268.16 g/mol
Exact Mass266.90
IUPAC Name3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc(Br)cs1
InChIInChI=1S/C6H6BrNO2S2/c7-4-3-12-6(8-4)11-2-1-5(9)10/h3H,1-2H2,(H,9,10)
InChIKeyUWTUTVBSGCZEBQ-UHFFFAOYSA-N
XLogP2.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 52.47
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]propanoic acid?
The IUPAC name of 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid (CID 79398733) is 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid is O=C(O)CCSc1nc(Br)cs1.
What is the InChIKey of 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is UWTUTVBSGCZEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S2/c7-4-3-12-6(8-4)11-2-1-5(9)10/h3H,1-2H2,(H,9,10).
What are the key properties of 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 268.16 g/mol, XLogP of 2.47, 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]propanoic acid is sourced from PubChem (CID 79398733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).