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

C24H20FN3O2S — CID 135581198

IUPAC4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(C=Nn2c(-c3ccccc3F)cs/c2=N\CCc2ccccc2)c(O)c1
InChIInChI=1S/C24H20FN3O2S/c25-21-9-5-4-8-20(21)22-16-31-24(26-13-12-17-6-2-1-3-7-17)28(22)27-15-18-10-11-19(29)14-23(18)30/h1-11,14-16,29-30H,12-13H2/b26-24-,27-15?
InChIKeyHVPFCCUHUCFERI-OMVLJHBNSA-N
MW433.51 g/mol
LogP4.79
Rot. Bonds6

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

4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (PubChem CID 135581198) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
PubChem CID135581198
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC Name4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(C=Nn2c(-c3ccccc3F)cs/c2=N\CCc2ccccc2)c(O)c1
InChIInChI=1S/C24H20FN3O2S/c25-21-9-5-4-8-20(21)22-16-31-24(26-13-12-17-6-2-1-3-7-17)28(22)27-15-18-10-11-19(29)14-23(18)30/h1-11,14-16,29-30H,12-13H2/b26-24-,27-15?
InChIKeyHVPFCCUHUCFERI-OMVLJHBNSA-N
XLogP4.79
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (CID 135581198) is 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is Oc1ccc(C=Nn2c(-c3ccccc3F)cs/c2=N\CCc2ccccc2)c(O)c1.
What is the InChIKey of 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is HVPFCCUHUCFERI-OMVLJHBNSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c25-21-9-5-4-8-20(21)22-16-31-24(26-13-12-17-6-2-1-3-7-17)28(22)27-15-18-10-11-19(29)14-23(18)30/h1-11,14-16,29-30H,12-13H2/b26-24-,27-15?.
What are the key properties of 4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
4-[[4-(2-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 433.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]benzene-1,3-diol is sourced from PubChem (CID 135581198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).