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

C23H18FN3O2S — CID 135823393

IUPAC4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(C=Nn2c(-c3ccccc3F)cs/c2=N\Cc2ccccc2)c(O)c1
InChIInChI=1S/C23H18FN3O2S/c24-20-9-5-4-8-19(20)21-15-30-23(25-13-16-6-2-1-3-7-16)27(21)26-14-17-10-11-18(28)12-22(17)29/h1-12,14-15,28-29H,13H2/b25-23-,26-14?
InChIKeyOKFRMFQUSRHHMI-REWQIIKUSA-N
MW419.48 g/mol
LogP4.75
Rot. Bonds5

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

4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (PubChem CID 135823393) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
PubChem CID135823393
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC Name4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(C=Nn2c(-c3ccccc3F)cs/c2=N\Cc2ccccc2)c(O)c1
InChIInChI=1S/C23H18FN3O2S/c24-20-9-5-4-8-19(20)21-15-30-23(25-13-16-6-2-1-3-7-16)27(21)26-14-17-10-11-18(28)12-22(17)29/h1-12,14-15,28-29H,13H2/b25-23-,26-14?
InChIKeyOKFRMFQUSRHHMI-REWQIIKUSA-N
XLogP4.75
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.75
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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Related Compounds

4-[[2-benzylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135814649
4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 2436095
4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135841026
4-[(2-prop-2-enylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
CID 135721962
3-(benzylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23911393
N-benzyl-4-(2-fluorophenyl)-3-[1-(furan-2-yl)ethylideneamino]-1,3-thiazol-2-imine
CID 23878605
4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135813503
2-[[4-(4-fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135824895
4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135693029
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine
CID 2401844
3-[(2,6-difluorophenyl)methylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
CID 45115437
(Z)-N-ethyl-3-[(Z)-(2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7959639

Frequently Asked Questions

What is the IUPAC name of 4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (CID 135823393) is 4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is Oc1ccc(C=Nn2c(-c3ccccc3F)cs/c2=N\Cc2ccccc2)c(O)c1.
What is the InChIKey of 4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is OKFRMFQUSRHHMI-REWQIIKUSA-N. The full InChI is InChI=1S/C23H18FN3O2S/c24-20-9-5-4-8-19(20)21-15-30-23(25-13-16-6-2-1-3-7-16)27(21)26-14-17-10-11-18(28)12-22(17)29/h1-12,14-15,28-29H,13H2/b25-23-,26-14?.
What are the key properties of 4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 419.48 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135823393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).