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

C11H17BrN2O4S — CID 171860936

IUPACtert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(O)C(O)CBr)s1
InChIInChI=1S/C11H17BrN2O4S/c1-11(2,3)18-10(17)14-9-13-5-7(19-9)8(16)6(15)4-12/h5-6,8,15-16H,4H2,1-3H3,(H,13,14,17)
InChIKeyOQNMGOALTFQPTL-UHFFFAOYSA-N
MW353.24 g/mol
LogP2.28
Rot. Bonds4

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

tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 171860936) has the molecular formula C11H17BrN2O4S and a molecular weight of 353.24 g/mol. Its IUPAC name is tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate
PubChem CID171860936
Molecular FormulaC11H17BrN2O4S
Molecular Weight353.24 g/mol
Exact Mass352.01
IUPAC Nametert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(O)C(O)CBr)s1
InChIInChI=1S/C11H17BrN2O4S/c1-11(2,3)18-10(17)14-9-13-5-7(19-9)8(16)6(15)4-12/h5-6,8,15-16H,4H2,1-3H3,(H,13,14,17)
InChIKeyOQNMGOALTFQPTL-UHFFFAOYSA-N
XLogP2.28
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate
CID 171875046
ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate
CID 171898336
tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
CID 118106608
tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
CID 139522190
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid
CID 22036048
tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
CID 45117870
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]acetate
CID 22349665
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate
CID 53419366
tert-butyl N-[5-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-2-methoxyethyl]-1,3-thiazol-2-yl]carbamate
CID 172594760
3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid
CID 86760124
ethyl 2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]propanoate
CID 178130924
tert-butyl N-[5-(2-carbamoylphenyl)-1,3-thiazol-2-yl]carbamate
CID 87282091

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate (CID 171860936) is tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(O)C(O)CBr)s1.
What is the InChIKey of tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is OQNMGOALTFQPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O4S/c1-11(2,3)18-10(17)14-9-13-5-7(19-9)8(16)6(15)4-12/h5-6,8,15-16H,4H2,1-3H3,(H,13,14,17).
What are the key properties of tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 353.24 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 171860936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).