ethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate

C12H10BrFN2O2S — CID 122508742

IUPACethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Br)ccc2F)sc1N
InChIInChI=1S/C12H10BrFN2O2S/c1-2-18-12(17)9-10(15)19-11(16-9)7-5-6(13)3-4-8(7)14/h3-5H,2,15H2,1H3
InChIKeyKZPILQZEACVRNU-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.47
Rot. Bonds3

About ethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate

ethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 122508742) has the molecular formula C12H10BrFN2O2S and a molecular weight of 345.19 g/mol. Its IUPAC name is ethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID122508742
Molecular FormulaC12H10BrFN2O2S
Molecular Weight345.19 g/mol
Exact Mass343.96
IUPAC Nameethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Br)ccc2F)sc1N
InChIInChI=1S/C12H10BrFN2O2S/c1-2-18-12(17)9-10(15)19-11(16-9)7-5-6(13)3-4-8(7)14/h3-5H,2,15H2,1H3
InChIKeyKZPILQZEACVRNU-UHFFFAOYSA-N
XLogP3.47
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 122508742) is ethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2cc(Br)ccc2F)sc1N.
What is the InChIKey of ethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is KZPILQZEACVRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2S/c1-2-18-12(17)9-10(15)19-11(16-9)7-5-6(13)3-4-8(7)14/h3-5H,2,15H2,1H3.
What are the key properties of ethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
ethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 345.19 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122508742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).