ethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C9H9F3INO2S — CID 129066937

IUPACethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CCI)sc1C(F)(F)F
InChIInChI=1S/C9H9F3INO2S/c1-2-16-8(15)6-7(9(10,11)12)17-5(14-6)3-4-13/h2-4H2,1H3
InChIKeyNZJOYDRUWNERIF-UHFFFAOYSA-N
MW379.14 g/mol
LogP3.32
Rot. Bonds4

About ethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate

ethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 129066937) has the molecular formula C9H9F3INO2S and a molecular weight of 379.14 g/mol. Its IUPAC name is ethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID129066937
Molecular FormulaC9H9F3INO2S
Molecular Weight379.14 g/mol
Exact Mass378.94
IUPAC Nameethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CCI)sc1C(F)(F)F
InChIInChI=1S/C9H9F3INO2S/c1-2-16-8(15)6-7(9(10,11)12)17-5(14-6)3-4-13/h2-4H2,1H3
InChIKeyNZJOYDRUWNERIF-UHFFFAOYSA-N
XLogP3.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.14
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 129066937) is ethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(CCI)sc1C(F)(F)F.
What is the InChIKey of ethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is NZJOYDRUWNERIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3INO2S/c1-2-16-8(15)6-7(9(10,11)12)17-5(14-6)3-4-13/h2-4H2,1H3.
What are the key properties of ethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 379.14 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-iodoethyl)-5-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 129066937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).