5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione

C18H15FN2OS2 — CID 3634069

IUPAC5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione
SMILESCC(c1ccccc1)n1c(O)c(/C=N/c2ccc(F)cc2)sc1=S
InChIInChI=1S/C18H15FN2OS2/c1-12(13-5-3-2-4-6-13)21-17(22)16(24-18(21)23)11-20-15-9-7-14(19)8-10-15/h2-12,22H,1H3/b20-11+
InChIKeyHYGJZURBZFTATI-RGVLZGJSSA-N
MW358.46 g/mol
LogP5.48
Rot. Bonds4

About 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione

5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione (PubChem CID 3634069) has the molecular formula C18H15FN2OS2 and a molecular weight of 358.46 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione
PubChem CID3634069
Molecular FormulaC18H15FN2OS2
Molecular Weight358.46 g/mol
Exact Mass358.06
IUPAC Name5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione
SMILESCC(c1ccccc1)n1c(O)c(/C=N/c2ccc(F)cc2)sc1=S
InChIInChI=1S/C18H15FN2OS2/c1-12(13-5-3-2-4-6-13)21-17(22)16(24-18(21)23)11-20-15-9-7-14(19)8-10-15/h2-12,22H,1H3/b20-11+
InChIKeyHYGJZURBZFTATI-RGVLZGJSSA-N
XLogP5.48
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 55.48
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 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione?
The IUPAC name of 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione (CID 3634069) is 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione is CC(c1ccccc1)n1c(O)c(/C=N/c2ccc(F)cc2)sc1=S.
What is the InChIKey of 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione?
The InChIKey is HYGJZURBZFTATI-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15FN2OS2/c1-12(13-5-3-2-4-6-13)21-17(22)16(24-18(21)23)11-20-15-9-7-14(19)8-10-15/h2-12,22H,1H3/b20-11+.
What are the key properties of 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione?
5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione has a molecular weight of 358.46 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(1-phenylethyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 3634069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).