butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate

C9H12BrNO2S — CID 133060403

IUPACbutan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate
SMILESCCC(C)OC(=O)Cc1csc(Br)n1
InChIInChI=1S/C9H12BrNO2S/c1-3-6(2)13-8(12)4-7-5-14-9(10)11-7/h5-6H,3-4H2,1-2H3
InChIKeyOMORZUZVGVAXRA-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.79
Rot. Bonds4

About butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate

butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate (PubChem CID 133060403) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Namebutan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate
PubChem CID133060403
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Namebutan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate
SMILESCCC(C)OC(=O)Cc1csc(Br)n1
InChIInChI=1S/C9H12BrNO2S/c1-3-6(2)13-8(12)4-7-5-14-9(10)11-7/h5-6H,3-4H2,1-2H3
InChIKeyOMORZUZVGVAXRA-UHFFFAOYSA-N
XLogP2.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate
CID 10727325
[(2S)-1-phenylpropan-2-yl] 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate
CID 52910331
1-phenylpropan-2-yl 2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetate
CID 54579697
methyl 2-[2-(2-methylpentan-3-ylamino)-1,3-thiazol-4-yl]acetate
CID 80575087
methyl 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate
CID 78992497
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
ethyl 2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262725
[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815942
2-[2-[[(2S,3S)-3-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetic acid
CID 124512662
ethyl 2-[2-[2-(4-methylpentan-2-yloxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 134433741
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130807
ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate
CID 95776850

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate?
The IUPAC name of butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate (CID 133060403) is butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate?
The canonical SMILES for butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate is CCC(C)OC(=O)Cc1csc(Br)n1.
What is the InChIKey of butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate?
The InChIKey is OMORZUZVGVAXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-3-6(2)13-8(12)4-7-5-14-9(10)11-7/h5-6H,3-4H2,1-2H3.
What are the key properties of butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate?
butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate has a molecular weight of 278.17 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-(2-bromo-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 133060403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).