ethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate

C14H16FN3O2S — CID 103379103

IUPACethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NC(C)c1cccc(F)c1
InChIInChI=1S/C14H16FN3O2S/c1-3-20-14(19)11-12(16)18-21-13(11)17-8(2)9-5-4-6-10(15)7-9/h4-8,17H,3H2,1-2H3,(H2,16,18)
InChIKeyXWSBSRQVLMYDLT-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.21
Rot. Bonds5

About ethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate

ethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate (PubChem CID 103379103) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate
PubChem CID103379103
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Nameethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NC(C)c1cccc(F)c1
InChIInChI=1S/C14H16FN3O2S/c1-3-20-14(19)11-12(16)18-21-13(11)17-8(2)9-5-4-6-10(15)7-9/h4-8,17H,3H2,1-2H3,(H2,16,18)
InChIKeyXWSBSRQVLMYDLT-UHFFFAOYSA-N
XLogP3.21
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate (CID 103379103) is ethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1NC(C)c1cccc(F)c1.
What is the InChIKey of ethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is XWSBSRQVLMYDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-3-20-14(19)11-12(16)18-21-13(11)17-8(2)9-5-4-6-10(15)7-9/h4-8,17H,3H2,1-2H3,(H2,16,18).
What are the key properties of ethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[1-(3-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103379103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).