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

C14H15F3NOS+ — CID 162540645

IUPAC2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-4-yl]ethanol
SMILESCC[s+]1cc(CCO)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3NOS/c1-2-20-9-12(7-8-19)18-13(20)10-3-5-11(6-4-10)14(15,16)17/h3-6,9,19H,2,7-8H2,1H3/q+1
InChIKeyILPJCKFPJWWIAL-UHFFFAOYSA-N
MW302.34 g/mol
LogP4.07
Rot. Bonds4

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

2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-4-yl]ethanol (PubChem CID 162540645) has the molecular formula C14H15F3NOS+ and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-4-yl]ethanol
PubChem CID162540645
Molecular FormulaC14H15F3NOS+
Molecular Weight302.34 g/mol
Exact Mass302.08
IUPAC Name2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-4-yl]ethanol
SMILESCC[s+]1cc(CCO)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3NOS/c1-2-20-9-12(7-8-19)18-13(20)10-3-5-11(6-4-10)14(15,16)17/h3-6,9,19H,2,7-8H2,1H3/q+1
InChIKeyILPJCKFPJWWIAL-UHFFFAOYSA-N
XLogP4.07
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-4-yl]ethanol?
The IUPAC name of 2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-4-yl]ethanol (CID 162540645) is 2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-4-yl]ethanol.
What is the SMILES notation for 2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-4-yl]ethanol?
The canonical SMILES for 2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-4-yl]ethanol is CC[s+]1cc(CCO)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-4-yl]ethanol?
The InChIKey is ILPJCKFPJWWIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3NOS/c1-2-20-9-12(7-8-19)18-13(20)10-3-5-11(6-4-10)14(15,16)17/h3-6,9,19H,2,7-8H2,1H3/q+1.
What are the key properties of 2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-4-yl]ethanol?
2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-4-yl]ethanol has a molecular weight of 302.34 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-1-ium-4-yl]ethanol is sourced from PubChem (CID 162540645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).