3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione

C13H11F3N2OS2 — CID 4604201

IUPAC3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione
SMILESCCn1c(O)c(/C=N/c2cccc(C(F)(F)F)c2)sc1=S
InChIInChI=1S/C13H11F3N2OS2/c1-2-18-11(19)10(21-12(18)20)7-17-9-5-3-4-8(6-9)13(14,15)16/h3-7,19H,2H2,1H3/b17-7+
InChIKeyYYRGJFCXLLMXOE-REZTVBANSA-N
MW332.37 g/mol
LogP4.77
Rot. Bonds3

About 3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione

3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione (PubChem CID 4604201) has the molecular formula C13H11F3N2OS2 and a molecular weight of 332.37 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione
PubChem CID4604201
Molecular FormulaC13H11F3N2OS2
Molecular Weight332.37 g/mol
Exact Mass332.03
IUPAC Name3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione
SMILESCCn1c(O)c(/C=N/c2cccc(C(F)(F)F)c2)sc1=S
InChIInChI=1S/C13H11F3N2OS2/c1-2-18-11(19)10(21-12(18)20)7-17-9-5-3-4-8(6-9)13(14,15)16/h3-7,19H,2H2,1H3/b17-7+
InChIKeyYYRGJFCXLLMXOE-REZTVBANSA-N
XLogP4.77
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione (CID 4604201) is 3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione is CCn1c(O)c(/C=N/c2cccc(C(F)(F)F)c2)sc1=S.
What is the InChIKey of 3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione?
The InChIKey is YYRGJFCXLLMXOE-REZTVBANSA-N. The full InChI is InChI=1S/C13H11F3N2OS2/c1-2-18-11(19)10(21-12(18)20)7-17-9-5-3-4-8(6-9)13(14,15)16/h3-7,19H,2H2,1H3/b17-7+.
What are the key properties of 3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione?
3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione has a molecular weight of 332.37 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-5-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 4604201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).