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

C18H14F2N2OS2 — CID 135677783

IUPAC5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione
SMILESC[C@H](c1ccccc1)n1c(O)c(/C=N/c2ccc(F)cc2F)sc1=S
InChIInChI=1S/C18H14F2N2OS2/c1-11(12-5-3-2-4-6-12)22-17(23)16(25-18(22)24)10-21-15-8-7-13(19)9-14(15)20/h2-11,23H,1H3/b21-10+/t11-/m1/s1
InChIKeyFJWYCECFRQKOOH-OHBSIKEHSA-N
MW376.45 g/mol
LogP5.62
Rot. Bonds4

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

5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione (PubChem CID 135677783) has the molecular formula C18H14F2N2OS2 and a molecular weight of 376.45 g/mol. Its IUPAC name is 5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione
PubChem CID135677783
Molecular FormulaC18H14F2N2OS2
Molecular Weight376.45 g/mol
Exact Mass376.05
IUPAC Name5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione
SMILESC[C@H](c1ccccc1)n1c(O)c(/C=N/c2ccc(F)cc2F)sc1=S
InChIInChI=1S/C18H14F2N2OS2/c1-11(12-5-3-2-4-6-12)22-17(23)16(25-18(22)24)10-21-15-8-7-13(19)9-14(15)20/h2-11,23H,1H3/b21-10+/t11-/m1/s1
InChIKeyFJWYCECFRQKOOH-OHBSIKEHSA-N
XLogP5.62
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.62
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-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione?
The IUPAC name of 5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione (CID 135677783) is 5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione is C[C@H](c1ccccc1)n1c(O)c(/C=N/c2ccc(F)cc2F)sc1=S.
What is the InChIKey of 5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione?
The InChIKey is FJWYCECFRQKOOH-OHBSIKEHSA-N. The full InChI is InChI=1S/C18H14F2N2OS2/c1-11(12-5-3-2-4-6-12)22-17(23)16(25-18(22)24)10-21-15-8-7-13(19)9-14(15)20/h2-11,23H,1H3/b21-10+/t11-/m1/s1.
What are the key properties of 5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione?
5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione has a molecular weight of 376.45 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenyl)iminomethyl]-4-hydroxy-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135677783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).