2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol

C25H21F2N3O4S — CID 135709905

About 2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol

2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol (PubChem CID 135709905) has the molecular formula C25H21F2N3O4S and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol.

Molecular Properties

• Compound Name: 2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
• PubChem CID: 135709905
• Molecular Formula: C25H21F2N3O4S
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.12
• IUPAC Name: 2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
• SMILES: COc1ccc(O)c(C=Nn2c(-c3cc(OC)ccc3OC)cs/c2=N\c2ccc(F)cc2F)c1
• InChI: InChI=1S/C25H21F2N3O4S/c1-32-17-5-8-23(31)15(10-17)13-28-30-22(19-12-18(33-2)6-9-24(19)34-3)14-35-25(30)29-21-7-4-16(26)11-20(21)27/h4-14,31H,1-3H3/b28-13?,29-25-
• InChIKey: KUGZTTKIKMRIHZ-YALABBGYSA-N
• XLogP: 5.34
• TPSA: 77.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol?

The IUPAC name of 2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol (CID 135709905) is 2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol.

What is the SMILES notation for 2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol?

The canonical SMILES for 2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol is COc1ccc(O)c(C=Nn2c(-c3cc(OC)ccc3OC)cs/c2=N\c2ccc(F)cc2F)c1.

What is the InChIKey of 2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol?

The InChIKey is KUGZTTKIKMRIHZ-YALABBGYSA-N. The full InChI is InChI=1S/C25H21F2N3O4S/c1-32-17-5-8-23(31)15(10-17)13-28-30-22(19-12-18(33-2)6-9-24(19)34-3)14-35-25(30)29-21-7-4-16(26)11-20(21)27/h4-14,31H,1-3H3/b28-13?,29-25-.

What are the key properties of 2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol?

2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol has a molecular weight of 497.52 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol is sourced from PubChem (CID 135709905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).