tert-butyl 4-bromo-1,2-thiazole-3-carboxylate

C8H10BrNO2S — CID 164647458

IUPACtert-butyl 4-bromo-1,2-thiazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1nscc1Br
InChIInChI=1S/C8H10BrNO2S/c1-8(2,3)12-7(11)6-5(9)4-13-10-6/h4H,1-3H3
InChIKeyRGDQTEGVYJLDLW-UHFFFAOYSA-N
MW264.14 g/mol
LogP2.86
Rot. Bonds1

About tert-butyl 4-bromo-1,2-thiazole-3-carboxylate

tert-butyl 4-bromo-1,2-thiazole-3-carboxylate (PubChem CID 164647458) has the molecular formula C8H10BrNO2S and a molecular weight of 264.14 g/mol. Its IUPAC name is tert-butyl 4-bromo-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-1,2-thiazole-3-carboxylate
PubChem CID164647458
Molecular FormulaC8H10BrNO2S
Molecular Weight264.14 g/mol
Exact Mass262.96
IUPAC Nametert-butyl 4-bromo-1,2-thiazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1nscc1Br
InChIInChI=1S/C8H10BrNO2S/c1-8(2,3)12-7(11)6-5(9)4-13-10-6/h4H,1-3H3
InChIKeyRGDQTEGVYJLDLW-UHFFFAOYSA-N
XLogP2.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ditert-butyl 2-bromo-5-prop-1-enylbenzene-1,4-dicarboxylate
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4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane
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4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-1,2-thiazole-3-carboxylate?
The IUPAC name of tert-butyl 4-bromo-1,2-thiazole-3-carboxylate (CID 164647458) is tert-butyl 4-bromo-1,2-thiazole-3-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-1,2-thiazole-3-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-1,2-thiazole-3-carboxylate is CC(C)(C)OC(=O)c1nscc1Br.
What is the InChIKey of tert-butyl 4-bromo-1,2-thiazole-3-carboxylate?
The InChIKey is RGDQTEGVYJLDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2S/c1-8(2,3)12-7(11)6-5(9)4-13-10-6/h4H,1-3H3.
What are the key properties of tert-butyl 4-bromo-1,2-thiazole-3-carboxylate?
tert-butyl 4-bromo-1,2-thiazole-3-carboxylate has a molecular weight of 264.14 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 164647458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).