ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate

C15H16BrFN2O3S — CID 155593141

IUPACethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N)sc1CCCOc1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN2O3S/c1-2-21-14(20)13-12(23-15(18)19-13)4-3-7-22-11-6-5-9(16)8-10(11)17/h5-6,8H,2-4,7H2,1H3,(H2,18,19)
InChIKeyTTWRAAHJUIELBK-UHFFFAOYSA-N
MW403.27 g/mol
LogP3.82
Rot. Bonds7

About ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate

ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate (PubChem CID 155593141) has the molecular formula C15H16BrFN2O3S and a molecular weight of 403.27 g/mol. Its IUPAC name is ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate
PubChem CID155593141
Molecular FormulaC15H16BrFN2O3S
Molecular Weight403.27 g/mol
Exact Mass402.00
IUPAC Nameethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N)sc1CCCOc1ccc(Br)cc1F
InChIInChI=1S/C15H16BrFN2O3S/c1-2-21-14(20)13-12(23-15(18)19-13)4-3-7-22-11-6-5-9(16)8-10(11)17/h5-6,8H,2-4,7H2,1H3,(H2,18,19)
InChIKeyTTWRAAHJUIELBK-UHFFFAOYSA-N
XLogP3.82
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate (CID 155593141) is ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N)sc1CCCOc1ccc(Br)cc1F.
What is the InChIKey of ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is TTWRAAHJUIELBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O3S/c1-2-21-14(20)13-12(23-15(18)19-13)4-3-7-22-11-6-5-9(16)8-10(11)17/h5-6,8H,2-4,7H2,1H3,(H2,18,19).
What are the key properties of ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate?
ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 403.27 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155593141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).