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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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).