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

C9H13BrN2O2S — CID 68767163

IUPACtert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cnc(Br)s1
InChIInChI=1S/C9H13BrN2O2S/c1-9(2,3)14-8(13)12(4)6-5-11-7(10)15-6/h5H,1-4H3
InChIKeyJAPGPLNIIJXXOV-UHFFFAOYSA-N
MW293.19 g/mol
LogP3.28
Rot. Bonds1

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

tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-methylcarbamate (PubChem CID 68767163) has the molecular formula C9H13BrN2O2S and a molecular weight of 293.19 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-methylcarbamate
PubChem CID68767163
Molecular FormulaC9H13BrN2O2S
Molecular Weight293.19 g/mol
Exact Mass291.99
IUPAC Nametert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cnc(Br)s1
InChIInChI=1S/C9H13BrN2O2S/c1-9(2,3)14-8(13)12(4)6-5-11-7(10)15-6/h5H,1-4H3
InChIKeyJAPGPLNIIJXXOV-UHFFFAOYSA-N
XLogP3.28
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-methylcarbamate (CID 68767163) is tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cnc(Br)s1.
What is the InChIKey of tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-methylcarbamate?
The InChIKey is JAPGPLNIIJXXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S/c1-9(2,3)14-8(13)12(4)6-5-11-7(10)15-6/h5H,1-4H3.
What are the key properties of tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-methylcarbamate?
tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-methylcarbamate has a molecular weight of 293.19 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-methylcarbamate is sourced from PubChem (CID 68767163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).