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

C7H8BrNO2S2 — CID 81227785

IUPAC2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C7H8BrNO2S2/c1-7(2,5(10)11)13-6-9-4(8)3-12-6/h3H,1-2H3,(H,10,11)
InChIKeyRKJANRKCPJSHOX-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.86
Rot. Bonds3

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

2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 81227785) has the molecular formula C7H8BrNO2S2 and a molecular weight of 282.18 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID81227785
Molecular FormulaC7H8BrNO2S2
Molecular Weight282.18 g/mol
Exact Mass280.92
IUPAC Name2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C7H8BrNO2S2/c1-7(2,5(10)11)13-6-9-4(8)3-12-6/h3H,1-2H3,(H,10,11)
InChIKeyRKJANRKCPJSHOX-UHFFFAOYSA-N
XLogP2.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.86
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]propanoic acid
CID 79398977
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
3-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 79399776
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid (CID 81227785) is 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is RKJANRKCPJSHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S2/c1-7(2,5(10)11)13-6-9-4(8)3-12-6/h3H,1-2H3,(H,10,11).
What are the key properties of 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid?
2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 282.18 g/mol, XLogP of 2.86, 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]-2-methylpropanoic acid is sourced from PubChem (CID 81227785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).