methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate

C23H17Cl3N4O4S — CID 69034510

About methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate

methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate (PubChem CID 69034510) has the molecular formula C23H17Cl3N4O4S and a molecular weight of 551.84 g/mol. Its IUPAC name is methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate
• PubChem CID: 69034510
• Molecular Formula: C23H17Cl3N4O4S
• Molecular Weight: 551.84 g/mol
• Exact Mass: 550.00
• IUPAC Name: methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate
• SMILES: COC(=O)COc1cc(Cl)c(-c2nc(-c3ccnc(SC)n3)c(-c3cccc(Cl)c3)n2O)c(Cl)c1
• InChI: InChI=1S/C23H17Cl3N4O4S/c1-33-18(31)11-34-14-9-15(25)19(16(26)10-14)22-29-20(17-6-7-27-23(28-17)35-2)21(30(22)32)12-4-3-5-13(24)8-12/h3-10,32H,11H2,1-2H3
• InChIKey: AMTHJGMWKLCENQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.84
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate?

The IUPAC name of methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate (CID 69034510) is methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate?

The canonical SMILES for methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate is COC(=O)COc1cc(Cl)c(-c2nc(-c3ccnc(SC)n3)c(-c3cccc(Cl)c3)n2O)c(Cl)c1.

What is the InChIKey of methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate?

The InChIKey is AMTHJGMWKLCENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N4O4S/c1-33-18(31)11-34-14-9-15(25)19(16(26)10-14)22-29-20(17-6-7-27-23(28-17)35-2)21(30(22)32)12-4-3-5-13(24)8-12/h3-10,32H,11H2,1-2H3.

What are the key properties of methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate?

methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate has a molecular weight of 551.84 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate is sourced from PubChem (CID 69034510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).