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

C13H15BrN2O3S — CID 23144283

IUPACtert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nc(-c2ccco2)c(Br)s1
InChIInChI=1S/C13H15BrN2O3S/c1-13(2,3)19-12(17)16(4)11-15-9(10(14)20-11)8-6-5-7-18-8/h5-7H,1-4H3
InChIKeyMGPFVGCZSHDLTP-UHFFFAOYSA-N
MW359.25 g/mol
LogP4.54
Rot. Bonds2

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

tert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate (PubChem CID 23144283) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate
PubChem CID23144283
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Nametert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nc(-c2ccco2)c(Br)s1
InChIInChI=1S/C13H15BrN2O3S/c1-13(2,3)19-12(17)16(4)11-15-9(10(14)20-11)8-6-5-7-18-8/h5-7H,1-4H3
InChIKeyMGPFVGCZSHDLTP-UHFFFAOYSA-N
XLogP4.54
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate (CID 23144283) is tert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1nc(-c2ccco2)c(Br)s1.
What is the InChIKey of tert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate?
The InChIKey is MGPFVGCZSHDLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-13(2,3)19-12(17)16(4)11-15-9(10(14)20-11)8-6-5-7-18-8/h5-7H,1-4H3.
What are the key properties of tert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate?
tert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate has a molecular weight of 359.25 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 23144283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).