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

C9H12BrNO2S — CID 158151462

IUPACtert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1nc(Br)cs1
InChIInChI=1S/C9H12BrNO2S/c1-9(2,3)13-8(12)4-7-11-6(10)5-14-7/h5H,4H2,1-3H3
InChIKeyRNCIZVKRTBGJAQ-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.79
Rot. Bonds2

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

tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate (PubChem CID 158151462) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate
PubChem CID158151462
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Nametert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1nc(Br)cs1
InChIInChI=1S/C9H12BrNO2S/c1-9(2,3)13-8(12)4-7-11-6(10)5-14-7/h5H,4H2,1-3H3
InChIKeyRNCIZVKRTBGJAQ-UHFFFAOYSA-N
XLogP2.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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

Tert-butyl 2-(4-methyl-1,3-thiazol-2-yl)acetate
CID 45792271
Ethyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate
CID 10708305
Ethyl 2-(4-Bromothiazol-2-yl)acetate
CID 169746459
Methyl 2-(4-bromothiazol-2-yl)-2,2-difluoroacetate
CID 90134813
Methyl 2-(4-bromo-1,3-thiazol-2-yl)-2-oxoacetate
CID 90134715
tert-Butyl 2-(4-bromothiazol-2-yl)-2-cyanoacetate
CID 137479877
2-(4-Bromo-1,3-thiazol-2-yl)acetonitrile;tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)-2-cyanoacetate
CID 159460094
methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate
CID 164959069
Methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate
CID 167505589
[2-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]boronic acid
CID 167646707
Tert-butyl 4-bromo-1,3-thiazole-2-carboxylate
CID 171482563
Ethyl 2-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate
CID 175925895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate?
The IUPAC name of tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate (CID 158151462) is tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate is CC(C)(C)OC(=O)Cc1nc(Br)cs1.
What is the InChIKey of tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate?
The InChIKey is RNCIZVKRTBGJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-9(2,3)13-8(12)4-7-11-6(10)5-14-7/h5H,4H2,1-3H3.
What are the key properties of tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate?
tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate has a molecular weight of 278.17 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate is sourced from PubChem (CID 158151462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).