tert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate

C10H15BrN2O3S — CID 58488183

IUPACtert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate
SMILESCOCc1nc(NC(=O)OC(C)(C)C)sc1Br
InChIInChI=1S/C10H15BrN2O3S/c1-10(2,3)16-9(14)13-8-12-6(5-15-4)7(11)17-8/h5H2,1-4H3,(H,12,13,14)
InChIKeyXQTPOMVZKUEDFY-UHFFFAOYSA-N
MW323.21 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 58488183) has the molecular formula C10H15BrN2O3S and a molecular weight of 323.21 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID58488183
Molecular FormulaC10H15BrN2O3S
Molecular Weight323.21 g/mol
Exact Mass322.00
IUPAC Nametert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate
SMILESCOCc1nc(NC(=O)OC(C)(C)C)sc1Br
InChIInChI=1S/C10H15BrN2O3S/c1-10(2,3)16-9(14)13-8-12-6(5-15-4)7(11)17-8/h5H2,1-4H3,(H,12,13,14)
InChIKeyXQTPOMVZKUEDFY-UHFFFAOYSA-N
XLogP3.40
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate (CID 58488183) is tert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate is COCc1nc(NC(=O)OC(C)(C)C)sc1Br.
What is the InChIKey of tert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is XQTPOMVZKUEDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O3S/c1-10(2,3)16-9(14)13-8-12-6(5-15-4)7(11)17-8/h5H2,1-4H3,(H,12,13,14).
What are the key properties of tert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 323.21 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-4-(methoxymethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58488183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).