tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate

C8H11BrN2O2S — CID 21300388

IUPACtert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(Br)s1
InChIInChI=1S/C8H11BrN2O2S/c1-8(2,3)13-7(12)11-6-10-4-5(9)14-6/h4H,1-3H3,(H,10,11,12)
InChIKeyOIBKBVFFZYCBAQ-UHFFFAOYSA-N
MW279.16 g/mol
LogP3.25
Rot. Bonds1

About tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate

tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate (PubChem CID 21300388) has the molecular formula C8H11BrN2O2S and a molecular weight of 279.16 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate
PubChem CID21300388
Molecular FormulaC8H11BrN2O2S
Molecular Weight279.16 g/mol
Exact Mass277.97
IUPAC Nametert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(Br)s1
InChIInChI=1S/C8H11BrN2O2S/c1-8(2,3)13-7(12)11-6-10-4-5(9)14-6/h4H,1-3H3,(H,10,11,12)
InChIKeyOIBKBVFFZYCBAQ-UHFFFAOYSA-N
XLogP3.25
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate (CID 21300388) is tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate is CC(C)(C)OC(=O)Nc1ncc(Br)s1.
What is the InChIKey of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate?
The InChIKey is OIBKBVFFZYCBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S/c1-8(2,3)13-7(12)11-6-10-4-5(9)14-6/h4H,1-3H3,(H,10,11,12).
What are the key properties of tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate?
tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate has a molecular weight of 279.16 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 21300388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).