ethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate

C10H13BrF2N2O3S — CID 176787158

IUPACethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate
SMILESCCOC(=O)CCOC(c1nc(Br)cs1)C(N)(F)F
InChIInChI=1S/C10H13BrF2N2O3S/c1-2-17-7(16)3-4-18-8(10(12,13)14)9-15-6(11)5-19-9/h5,8H,2-4,14H2,1H3
InChIKeyLCXPVINBNPIWGY-UHFFFAOYSA-N
MW359.19 g/mol
LogP2.47
Rot. Bonds7

About ethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate

ethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate (PubChem CID 176787158) has the molecular formula C10H13BrF2N2O3S and a molecular weight of 359.19 g/mol. Its IUPAC name is ethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate
PubChem CID176787158
Molecular FormulaC10H13BrF2N2O3S
Molecular Weight359.19 g/mol
Exact Mass357.98
IUPAC Nameethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate
SMILESCCOC(=O)CCOC(c1nc(Br)cs1)C(N)(F)F
InChIInChI=1S/C10H13BrF2N2O3S/c1-2-17-7(16)3-4-18-8(10(12,13)14)9-15-6(11)5-19-9/h5,8H,2-4,14H2,1H3
InChIKeyLCXPVINBNPIWGY-UHFFFAOYSA-N
XLogP2.47
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid
CID 170055800
ethyl (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-(2,2-difluoroethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162764249
2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal
CID 162764131
diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate
CID 70110304
ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate
CID 63022935
ethyl 2-(4-methyl-1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 104770695
ethyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate
CID 10727325
ethyl 3-[fluoro(phenyl)methoxy]propanoate
CID 174300216
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate
CID 103485384
ethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate
CID 175719249
ethyl 4-(4-bromo-1,3-thiazol-2-yl)cyclohexane-1-carboxylate
CID 125499503

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate?
The IUPAC name of ethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate (CID 176787158) is ethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate.
What is the SMILES notation for ethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate?
The canonical SMILES for ethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate is CCOC(=O)CCOC(c1nc(Br)cs1)C(N)(F)F.
What is the InChIKey of ethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate?
The InChIKey is LCXPVINBNPIWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF2N2O3S/c1-2-17-7(16)3-4-18-8(10(12,13)14)9-15-6(11)5-19-9/h5,8H,2-4,14H2,1H3.
What are the key properties of ethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate?
ethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate has a molecular weight of 359.19 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-amino-1-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroethoxy]propanoate is sourced from PubChem (CID 176787158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).