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

C13H19BrN2O4S — CID 59580599

IUPACtert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnc(Br)s1
InChIInChI=1S/C13H19BrN2O4S/c1-12(2,3)19-10(17)16(8-7-15-9(14)21-8)11(18)20-13(4,5)6/h7H,1-6H3
InChIKeyLKILSJCQWZUADC-UHFFFAOYSA-N
MW379.28 g/mol
LogP4.58
Rot. Bonds1

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

tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 59580599) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID59580599
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Nametert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnc(Br)s1
InChIInChI=1S/C13H19BrN2O4S/c1-12(2,3)19-10(17)16(8-7-15-9(14)21-8)11(18)20-13(4,5)6/h7H,1-6H3
InChIKeyLKILSJCQWZUADC-UHFFFAOYSA-N
XLogP4.58
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 59580599) is tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(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-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LKILSJCQWZUADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-12(2,3)19-10(17)16(8-7-15-9(14)21-8)11(18)20-13(4,5)6/h7H,1-6H3.
What are the key properties of tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 379.28 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromo-1,3-thiazol-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 59580599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).