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

C10H13BrN2O3S — CID 118106608

IUPACtert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(=O)CBr)s1
InChIInChI=1S/C10H13BrN2O3S/c1-10(2,3)16-9(15)13-8-12-5-7(17-8)6(14)4-11/h5H,4H2,1-3H3,(H,12,13,15)
InChIKeyQQDLFIHWPASGFC-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.07
Rot. Bonds3

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

tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 118106608) has the molecular formula C10H13BrN2O3S and a molecular weight of 321.20 g/mol. Its IUPAC name is tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
PubChem CID118106608
Molecular FormulaC10H13BrN2O3S
Molecular Weight321.20 g/mol
Exact Mass319.98
IUPAC Nametert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(=O)CBr)s1
InChIInChI=1S/C10H13BrN2O3S/c1-10(2,3)16-9(15)13-8-12-5-7(17-8)6(14)4-11/h5H,4H2,1-3H3,(H,12,13,15)
InChIKeyQQDLFIHWPASGFC-UHFFFAOYSA-N
XLogP3.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
CID 45117870
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate
CID 53419366
tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate
CID 171860936
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]acetate
CID 22349665
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid
CID 22036048
ethyl 2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]propanoate
CID 178130924
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid
CID 87648198
tert-butyl N-[5-[[2-(aminomethyl)-6-chlorophenyl]carbamoyl]-1,3-thiazol-2-yl]carbamate
CID 174824954
2-bromo-1-[2-(trifluoromethyl)phenyl]ethanone;tert-butyl N-[3-[[5-[2-(trifluoromethyl)benzoyl]-1,3-thiazol-2-yl]amino]propyl]carbamate
CID 158026060
tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate
CID 171875046
tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate
CID 168951135
tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide
CID 157072375

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate (CID 118106608) is tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(=O)CBr)s1.
What is the InChIKey of tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is QQDLFIHWPASGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3S/c1-10(2,3)16-9(15)13-8-12-5-7(17-8)6(14)4-11/h5H,4H2,1-3H3,(H,12,13,15).
What are the key properties of tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 321.20 g/mol, XLogP of 3.07, 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-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 118106608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).