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

C18H15FN2OS2 — CID 3472524

IUPAC5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(2-phenylethyl)-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ccc(F)cc2)sc(=S)n1CCc1ccccc1
InChIInChI=1S/C18H15FN2OS2/c19-14-6-8-15(9-7-14)20-12-16-17(22)21(18(23)24-16)11-10-13-4-2-1-3-5-13/h1-9,12,22H,10-11H2/b20-12+
InChIKeyBJNWHWCJDCCRGW-UDWIEESQSA-N
MW358.46 g/mol
LogP5.12
Rot. Bonds5

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

5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(2-phenylethyl)-1,3-thiazole-2-thione (PubChem CID 3472524) 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-(2-phenylethyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(2-phenylethyl)-1,3-thiazole-2-thione
PubChem CID3472524
Molecular FormulaC18H15FN2OS2
Molecular Weight358.46 g/mol
Exact Mass358.06
IUPAC Name5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(2-phenylethyl)-1,3-thiazole-2-thione
SMILESOc1c(/C=N/c2ccc(F)cc2)sc(=S)n1CCc1ccccc1
InChIInChI=1S/C18H15FN2OS2/c19-14-6-8-15(9-7-14)20-12-16-17(22)21(18(23)24-16)11-10-13-4-2-1-3-5-13/h1-9,12,22H,10-11H2/b20-12+
InChIKeyBJNWHWCJDCCRGW-UDWIEESQSA-N
XLogP5.12
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 55.12
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-(2-phenylethyl)-1,3-thiazole-2-thione?
The IUPAC name of 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(2-phenylethyl)-1,3-thiazole-2-thione (CID 3472524) is 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(2-phenylethyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(2-phenylethyl)-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(2-phenylethyl)-1,3-thiazole-2-thione is Oc1c(/C=N/c2ccc(F)cc2)sc(=S)n1CCc1ccccc1.
What is the InChIKey of 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(2-phenylethyl)-1,3-thiazole-2-thione?
The InChIKey is BJNWHWCJDCCRGW-UDWIEESQSA-N. The full InChI is InChI=1S/C18H15FN2OS2/c19-14-6-8-15(9-7-14)20-12-16-17(22)21(18(23)24-16)11-10-13-4-2-1-3-5-13/h1-9,12,22H,10-11H2/b20-12+.
What are the key properties of 5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(2-phenylethyl)-1,3-thiazole-2-thione?
5-[(4-fluorophenyl)iminomethyl]-4-hydroxy-3-(2-phenylethyl)-1,3-thiazole-2-thione has a molecular weight of 358.46 g/mol, XLogP of 5.12, 5 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-(2-phenylethyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 3472524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).