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

C8H10BrNO2S — CID 171482563

IUPACtert-butyl 4-bromo-1,3-thiazole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(Br)cs1
InChIInChI=1S/C8H10BrNO2S/c1-8(2,3)12-7(11)6-10-5(9)4-13-6/h4H,1-3H3
InChIKeyANTVUPJMOCFVCK-UHFFFAOYSA-N
MW264.14 g/mol
LogP2.86
Rot. Bonds1

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

tert-butyl 4-bromo-1,3-thiazole-2-carboxylate (PubChem CID 171482563) has the molecular formula C8H10BrNO2S and a molecular weight of 264.14 g/mol. Its IUPAC name is tert-butyl 4-bromo-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-1,3-thiazole-2-carboxylate
PubChem CID171482563
Molecular FormulaC8H10BrNO2S
Molecular Weight264.14 g/mol
Exact Mass262.96
IUPAC Nametert-butyl 4-bromo-1,3-thiazole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(Br)cs1
InChIInChI=1S/C8H10BrNO2S/c1-8(2,3)12-7(11)6-10-5(9)4-13-6/h4H,1-3H3
InChIKeyANTVUPJMOCFVCK-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

Analyze tert-butyl 4-bromo-1,3-thiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-1,3-thiazole-2-carboxylate?
The IUPAC name of tert-butyl 4-bromo-1,3-thiazole-2-carboxylate (CID 171482563) is tert-butyl 4-bromo-1,3-thiazole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-1,3-thiazole-2-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-1,3-thiazole-2-carboxylate is CC(C)(C)OC(=O)c1nc(Br)cs1.
What is the InChIKey of tert-butyl 4-bromo-1,3-thiazole-2-carboxylate?
The InChIKey is ANTVUPJMOCFVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2S/c1-8(2,3)12-7(11)6-10-5(9)4-13-6/h4H,1-3H3.
What are the key properties of tert-butyl 4-bromo-1,3-thiazole-2-carboxylate?
tert-butyl 4-bromo-1,3-thiazole-2-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-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 171482563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).