4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol

C24H20FN3OS — CID 135584278

IUPAC4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESOc1ccc(C=Nn2c(-c3ccccc3F)cs/c2=N\CCc2ccccc2)cc1
InChIInChI=1S/C24H20FN3OS/c25-22-9-5-4-8-21(22)23-17-30-24(26-15-14-18-6-2-1-3-7-18)28(23)27-16-19-10-12-20(29)13-11-19/h1-13,16-17,29H,14-15H2/b26-24-,27-16?
InChIKeyRRHIQSGGRLEJNG-KZZIXVDKSA-N
MW417.51 g/mol
LogP5.09
Rot. Bonds6

About 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol

4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135584278) has the molecular formula C24H20FN3OS and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135584278
Molecular FormulaC24H20FN3OS
Molecular Weight417.51 g/mol
Exact Mass417.13
IUPAC Name4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESOc1ccc(C=Nn2c(-c3ccccc3F)cs/c2=N\CCc2ccccc2)cc1
InChIInChI=1S/C24H20FN3OS/c25-22-9-5-4-8-21(22)23-17-30-24(26-15-14-18-6-2-1-3-7-18)28(23)27-16-19-10-12-20(29)13-11-19/h1-13,16-17,29H,14-15H2/b26-24-,27-16?
InChIKeyRRHIQSGGRLEJNG-KZZIXVDKSA-N
XLogP5.09
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135519896
4-[(E)-[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135691066
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691133
4-[4-[3-(2,6-difluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2H-1,3-thiazet-2-yl]phenol
CID 76309509
4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
CID 135691065
2-[(E)-(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135691245
4-[[4-[4-(Difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2361955
4-[[4-[4-(Difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2390235
4-[[4-(4-Fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 2393692
3-[[4-(2-Fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 2393698
2-[[4-(2-Fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2393701
4-[N-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 4315121

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135584278) is 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol is Oc1ccc(C=Nn2c(-c3ccccc3F)cs/c2=N\CCc2ccccc2)cc1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is RRHIQSGGRLEJNG-KZZIXVDKSA-N. The full InChI is InChI=1S/C24H20FN3OS/c25-22-9-5-4-8-21(22)23-17-30-24(26-15-14-18-6-2-1-3-7-18)28(23)27-16-19-10-12-20(29)13-11-19/h1-13,16-17,29H,14-15H2/b26-24-,27-16?.
What are the key properties of 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 417.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135584278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).