4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

C25H27N3O3S — CID 135713289

About 4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135713289) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

• Compound Name: 4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
• PubChem CID: 135713289
• Molecular Formula: C25H27N3O3S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.18
• IUPAC Name: 4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
• SMILES: C=CC/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1N=Cc1ccc(O)c(O)c1O
• InChI: InChI=1S/C25H27N3O3S/c1-2-14-26-25-28(27-15-20-12-13-22(29)24(31)23(20)30)21(16-32-25)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h2,8-13,15-17,29-31H,1,3-7,14H2/b26-25-,27-15?
• InChIKey: QLEGVKXHUAVZCG-CCIWYEMLSA-N
• XLogP: 5.35
• TPSA: 90.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?

The IUPAC name of 4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135713289) is 4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

What is the SMILES notation for 4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?

The canonical SMILES for 4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is C=CC/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1N=Cc1ccc(O)c(O)c1O.

What is the InChIKey of 4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?

The InChIKey is QLEGVKXHUAVZCG-CCIWYEMLSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-2-14-26-25-28(27-15-20-12-13-22(29)24(31)23(20)30)21(16-32-25)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h2,8-13,15-17,29-31H,1,3-7,14H2/b26-25-,27-15?.

What are the key properties of 4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?

4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 449.58 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135713289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).