1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C24H27ClN2O3S — CID 20507852

About 1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20507852) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is 1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

• Compound Name: 1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
• PubChem CID: 20507852
• Molecular Formula: C24H27ClN2O3S
• Molecular Weight: 459.01 g/mol
• Exact Mass: 458.14
• IUPAC Name: 1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
• SMILES: COc1ccc(CCC2(Cn3ccnc3)OCC(CSCc3ccccc3Cl)O2)cc1
• InChI: InChI=1S/C24H27ClN2O3S/c1-28-21-8-6-19(7-9-21)10-11-24(17-27-13-12-26-18-27)29-14-22(30-24)16-31-15-20-4-2-3-5-23(20)25/h2-9,12-13,18,22H,10-11,14-17H2,1H3
• InChIKey: PJXWVEWOIMZRIE-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 45.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.01
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?

The IUPAC name of 1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20507852) is 1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

What is the SMILES notation for 1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?

The canonical SMILES for 1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is COc1ccc(CCC2(Cn3ccnc3)OCC(CSCc3ccccc3Cl)O2)cc1.

What is the InChIKey of 1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?

The InChIKey is PJXWVEWOIMZRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c1-28-21-8-6-19(7-9-21)10-11-24(17-27-13-12-26-18-27)29-14-22(30-24)16-31-15-20-4-2-3-5-23(20)25/h2-9,12-13,18,22H,10-11,14-17H2,1H3.

What are the key properties of 1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?

1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 459.01 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(2-chlorophenyl)methylsulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20507852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).