2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

C26H23BrFN3O5S — CID 135553714

About 2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (PubChem CID 135553714) has the molecular formula C26H23BrFN3O5S and a molecular weight of 588.46 g/mol. Its IUPAC name is 2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
• PubChem CID: 135553714
• Molecular Formula: C26H23BrFN3O5S
• Molecular Weight: 588.46 g/mol
• Exact Mass: 587.05
• IUPAC Name: 2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
• SMILES: COc1cc(C=Nn2c(-c3cc(OC)c(OC)c(OC)c3)cs/c2=N\c2ccc(F)cc2)cc(Br)c1O
• InChI: InChI=1S/C26H23BrFN3O5S/c1-33-21-10-15(9-19(27)24(21)32)13-29-31-20(14-37-26(31)30-18-7-5-17(28)6-8-18)16-11-22(34-2)25(36-4)23(12-16)35-3/h5-14,32H,1-4H3/b29-13?,30-26-
• InChIKey: XHCIYCJYPDEEJT-LUCMGGPYSA-N
• XLogP: 5.97
• TPSA: 86.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.46
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?

The IUPAC name of 2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (CID 135553714) is 2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.

What is the SMILES notation for 2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?

The canonical SMILES for 2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is COc1cc(C=Nn2c(-c3cc(OC)c(OC)c(OC)c3)cs/c2=N\c2ccc(F)cc2)cc(Br)c1O.

What is the InChIKey of 2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?

The InChIKey is XHCIYCJYPDEEJT-LUCMGGPYSA-N. The full InChI is InChI=1S/C26H23BrFN3O5S/c1-33-21-10-15(9-19(27)24(21)32)13-29-31-20(14-37-26(31)30-18-7-5-17(28)6-8-18)16-11-22(34-2)25(36-4)23(12-16)35-3/h5-14,32H,1-4H3/b29-13?,30-26-.

What are the key properties of 2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?

2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 588.46 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[[2-(4-fluorophenyl)imino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135553714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).