[2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate

C13H10F3NO2S — CID 174431660

IUPAC[2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate
SMILESO=COCC(c1ccc(C(F)(F)F)cc1)c1cscn1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)10-3-1-9(2-4-10)11(5-19-8-18)12-6-20-7-17-12/h1-4,6-8,11H,5H2
InChIKeyUNBPGSMOQGMVEO-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.47
Rot. Bonds5

About [2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate

[2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate (PubChem CID 174431660) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is [2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate.

Molecular Properties

Compound Name[2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate
PubChem CID174431660
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name[2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate
SMILESO=COCC(c1ccc(C(F)(F)F)cc1)c1cscn1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)10-3-1-9(2-4-10)11(5-19-8-18)12-6-20-7-17-12/h1-4,6-8,11H,5H2
InChIKeyUNBPGSMOQGMVEO-UHFFFAOYSA-N
XLogP3.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate?
The IUPAC name of [2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate (CID 174431660) is [2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate.
What is the SMILES notation for [2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate?
The canonical SMILES for [2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate is O=COCC(c1ccc(C(F)(F)F)cc1)c1cscn1.
What is the InChIKey of [2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate?
The InChIKey is UNBPGSMOQGMVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c14-13(15,16)10-3-1-9(2-4-10)11(5-19-8-18)12-6-20-7-17-12/h1-4,6-8,11H,5H2.
What are the key properties of [2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate?
[2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate has a molecular weight of 301.29 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-thiazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethyl] formate is sourced from PubChem (CID 174431660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).