4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

C27H26N4O2S — CID 135625681

About 4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (PubChem CID 135625681) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
• PubChem CID: 135625681
• Molecular Formula: C27H26N4O2S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.18
• IUPAC Name: 4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
• SMILES: Oc1ccc(C=Nn2c(-c3ccc(C4CCCCC4)cc3)cs/c2=N\c2cccnc2)c(O)c1
• InChI: InChI=1S/C27H26N4O2S/c32-24-13-12-22(26(33)15-24)16-29-31-25(18-34-27(31)30-23-7-4-14-28-17-23)21-10-8-20(9-11-21)19-5-2-1-3-6-19/h4,7-19,32-33H,1-3,5-6H2/b29-16?,30-27-
• InChIKey: JAOMLSIPIKOPIX-GTUFNBTISA-N
• XLogP: 6.19
• TPSA: 83.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?

The IUPAC name of 4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (CID 135625681) is 4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

What is the SMILES notation for 4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?

The canonical SMILES for 4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is Oc1ccc(C=Nn2c(-c3ccc(C4CCCCC4)cc3)cs/c2=N\c2cccnc2)c(O)c1.

What is the InChIKey of 4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?

The InChIKey is JAOMLSIPIKOPIX-GTUFNBTISA-N. The full InChI is InChI=1S/C27H26N4O2S/c32-24-13-12-22(26(33)15-24)16-29-31-25(18-34-27(31)30-23-7-4-14-28-17-23)21-10-8-20(9-11-21)19-5-2-1-3-6-19/h4,7-19,32-33H,1-3,5-6H2/b29-16?,30-27-.

What are the key properties of 4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?

4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 470.60 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-cyclohexylphenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135625681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).