4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione

C12H9F3N2OS2 — CID 135793905

IUPAC4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ccccc2)sc(=S)n1CC(F)(F)F
InChIInChI=1S/C12H9F3N2OS2/c13-12(14,15)7-17-10(18)9(20-11(17)19)6-16-8-4-2-1-3-5-8/h1-6,18H,7H2/b16-6+
InChIKeyTTYLPJQNHKKPGU-OMCISZLKSA-N
MW318.35 g/mol
LogP4.30
Rot. Bonds3

About 4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione

4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione (PubChem CID 135793905) has the molecular formula C12H9F3N2OS2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione
PubChem CID135793905
Molecular FormulaC12H9F3N2OS2
Molecular Weight318.35 g/mol
Exact Mass318.01
IUPAC Name4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ccccc2)sc(=S)n1CC(F)(F)F
InChIInChI=1S/C12H9F3N2OS2/c13-12(14,15)7-17-10(18)9(20-11(17)19)6-16-8-4-2-1-3-5-8/h1-6,18H,7H2/b16-6+
InChIKeyTTYLPJQNHKKPGU-OMCISZLKSA-N
XLogP4.30
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 54.30
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 4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione (CID 135793905) is 4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione is Oc1c(/C=N/c2ccccc2)sc(=S)n1CC(F)(F)F.
What is the InChIKey of 4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione?
The InChIKey is TTYLPJQNHKKPGU-OMCISZLKSA-N. The full InChI is InChI=1S/C12H9F3N2OS2/c13-12(14,15)7-17-10(18)9(20-11(17)19)6-16-8-4-2-1-3-5-8/h1-6,18H,7H2/b16-6+.
What are the key properties of 4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione?
4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione has a molecular weight of 318.35 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(phenyliminomethyl)-3-(2,2,2-trifluoroethyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 135793905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).