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

C9H13BrN2O2S — CID 23088769

IUPACtert-butyl N-[(5-bromo-1,3-thiazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ncc(Br)s1
InChIInChI=1S/C9H13BrN2O2S/c1-9(2,3)14-8(13)12-5-7-11-4-6(10)15-7/h4H,5H2,1-3H3,(H,12,13)
InChIKeyKZWLYPGSSJIELD-UHFFFAOYSA-N
MW293.19 g/mol
LogP2.93
Rot. Bonds2

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

tert-butyl N-[(5-bromo-1,3-thiazol-2-yl)methyl]carbamate (PubChem CID 23088769) has the molecular formula C9H13BrN2O2S and a molecular weight of 293.19 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-1,3-thiazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-1,3-thiazol-2-yl)methyl]carbamate
PubChem CID23088769
Molecular FormulaC9H13BrN2O2S
Molecular Weight293.19 g/mol
Exact Mass291.99
IUPAC Nametert-butyl N-[(5-bromo-1,3-thiazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ncc(Br)s1
InChIInChI=1S/C9H13BrN2O2S/c1-9(2,3)14-8(13)12-5-7-11-4-6(10)15-7/h4H,5H2,1-3H3,(H,12,13)
InChIKeyKZWLYPGSSJIELD-UHFFFAOYSA-N
XLogP2.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 52.93
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)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-1,3-thiazol-2-yl)methyl]carbamate (CID 23088769) is tert-butyl N-[(5-bromo-1,3-thiazol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-1,3-thiazol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-1,3-thiazol-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1ncc(Br)s1.
What is the InChIKey of tert-butyl N-[(5-bromo-1,3-thiazol-2-yl)methyl]carbamate?
The InChIKey is KZWLYPGSSJIELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S/c1-9(2,3)14-8(13)12-5-7-11-4-6(10)15-7/h4H,5H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-[(5-bromo-1,3-thiazol-2-yl)methyl]carbamate?
tert-butyl N-[(5-bromo-1,3-thiazol-2-yl)methyl]carbamate has a molecular weight of 293.19 g/mol, XLogP of 2.93, 2 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)methyl]carbamate is sourced from PubChem (CID 23088769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).