2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol

C26H18N2O2S — CID 3095792

IUPAC2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol
SMILESOc1ccc(/N=C/c2cccc(-c3ccccc3)c2O)cc1-c1nc2ccccc2s1
InChIInChI=1S/C26H18N2O2S/c29-23-14-13-19(15-21(23)26-28-22-11-4-5-12-24(22)31-26)27-16-18-9-6-10-20(25(18)30)17-7-2-1-3-8-17/h1-16,29-30H/b27-16+
InChIKeySTDDIRGIOOVMBD-JVWAILMASA-N
MW422.51 g/mol
LogP6.79
Rot. Bonds4

About 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol

2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol (PubChem CID 3095792) has the molecular formula C26H18N2O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol.

Molecular Properties

Compound Name2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol
PubChem CID3095792
Molecular FormulaC26H18N2O2S
Molecular Weight422.51 g/mol
Exact Mass422.11
IUPAC Name2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol
SMILESOc1ccc(/N=C/c2cccc(-c3ccccc3)c2O)cc1-c1nc2ccccc2s1
InChIInChI=1S/C26H18N2O2S/c29-23-14-13-19(15-21(23)26-28-22-11-4-5-12-24(22)31-26)27-16-18-9-6-10-20(25(18)30)17-7-2-1-3-8-17/h1-16,29-30H/b27-16+
InChIKeySTDDIRGIOOVMBD-JVWAILMASA-N
XLogP6.79
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol?
The IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol (CID 3095792) is 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol.
What is the SMILES notation for 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol?
The canonical SMILES for 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol is Oc1ccc(/N=C/c2cccc(-c3ccccc3)c2O)cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol?
The InChIKey is STDDIRGIOOVMBD-JVWAILMASA-N. The full InChI is InChI=1S/C26H18N2O2S/c29-23-14-13-19(15-21(23)26-28-22-11-4-5-12-24(22)31-26)27-16-18-9-6-10-20(25(18)30)17-7-2-1-3-8-17/h1-16,29-30H/b27-16+.
What are the key properties of 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol?
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol has a molecular weight of 422.51 g/mol, XLogP of 6.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol is sourced from PubChem (CID 3095792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).