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

C6H6BrNO2S2 — CID 79398977

IUPAC2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C6H6BrNO2S2/c1-3(5(9)10)12-6-8-4(7)2-11-6/h2-3H,1H3,(H,9,10)
InChIKeyQEEBAUPMHQRHJX-UHFFFAOYSA-N
MW268.16 g/mol
LogP2.47
Rot. Bonds3

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

2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 79398977) has the molecular formula C6H6BrNO2S2 and a molecular weight of 268.16 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
PubChem CID79398977
Molecular FormulaC6H6BrNO2S2
Molecular Weight268.16 g/mol
Exact Mass266.90
IUPAC Name2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C6H6BrNO2S2/c1-3(5(9)10)12-6-8-4(7)2-11-6/h2-3H,1H3,(H,9,10)
InChIKeyQEEBAUPMHQRHJX-UHFFFAOYSA-N
XLogP2.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

(4-Bromo-1,3-thiazol-2-yl) propanoate
CID 172267956
4-Bromothiazol-2-yl acetate
CID 66520221
3-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
CID 79398733
2-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid
CID 79399220
3-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid
CID 79399343
Methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate
CID 79399444
Methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate
CID 79399691
3-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]butanoic acid
CID 79399715
Ethyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate
CID 79399813
Methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate
CID 79399840
Methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoate
CID 79399966
2-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid
CID 81227785

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid (CID 79398977) is 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid is CC(Sc1nc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is QEEBAUPMHQRHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S2/c1-3(5(9)10)12-6-8-4(7)2-11-6/h2-3H,1H3,(H,9,10).
What are the key properties of 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 268.16 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 79398977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).