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

C11H15BrN2O3S — CID 175303970

IUPACtert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1nc(Br)cs1
InChIInChI=1S/C11H15BrN2O3S/c1-11(2,3)17-10(16)13-7(5-15)4-9-14-8(12)6-18-9/h5-7H,4H2,1-3H3,(H,13,16)/t7-/m0/s1
InChIKeyKTAMARPDRLECGX-ZETCQYMHSA-N
MW335.22 g/mol
LogP2.54
Rot. Bonds4

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

tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate (PubChem CID 175303970) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate
PubChem CID175303970
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Nametert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1nc(Br)cs1
InChIInChI=1S/C11H15BrN2O3S/c1-11(2,3)17-10(16)13-7(5-15)4-9-14-8(12)6-18-9/h5-7H,4H2,1-3H3,(H,13,16)/t7-/m0/s1
InChIKeyKTAMARPDRLECGX-ZETCQYMHSA-N
XLogP2.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate
CID 170231767
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 19020701
tert-butyl N-[(2S)-1-(5-amino-2-pyridinyl)-3-oxopropan-2-yl]carbamate
CID 88578728
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl N-[1-(2-methoxyphenyl)-3-oxopropan-2-yl]carbamate
CID 84730394
ethyl (2S)-4-[(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 176804346
tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate
CID 174201322
3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313817
(2S)-3-(4-cyano-1,3-thiazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146313815
methyl 3-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70088202
tert-butyl N-[1-(3,6-dihydro-2H-pyran-5-yl)-3-oxopropan-2-yl]carbamate
CID 20501491

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate (CID 175303970) is tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)Cc1nc(Br)cs1.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate?
The InChIKey is KTAMARPDRLECGX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-11(2,3)17-10(16)13-7(5-15)4-9-14-8(12)6-18-9/h5-7H,4H2,1-3H3,(H,13,16)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate has a molecular weight of 335.22 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-bromo-1,3-thiazol-2-yl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175303970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).