1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C22H26Cl2N2O2S — CID 123645255

About 1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 123645255) has the molecular formula C22H26Cl2N2O2S and a molecular weight of 453.44 g/mol. Its IUPAC name is 1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

• Compound Name: 1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
• PubChem CID: 123645255
• Molecular Formula: C22H26Cl2N2O2S
• Molecular Weight: 453.44 g/mol
• Exact Mass: 452.11
• IUPAC Name: 1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
• SMILES: CC(Cl)=CC=C(C)SC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
• InChI: InChI=1S/C22H26Cl2N2O2S/c1-17(23)3-4-18(2)29-14-21-13-27-22(28-21,15-26-12-11-25-16-26)10-9-19-5-7-20(24)8-6-19/h3-8,11-12,16,21H,9-10,13-15H2,1-2H3/t21-,22+/m0/s1
• InChIKey: PHZBZESWDPTSPR-FCHUYYIVSA-N
• XLogP: 6.06
• TPSA: 36.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.44
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?

The IUPAC name of 1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 123645255) is 1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

What is the SMILES notation for 1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?

The canonical SMILES for 1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is CC(Cl)=CC=C(C)SC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.

What is the InChIKey of 1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?

The InChIKey is PHZBZESWDPTSPR-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2S/c1-17(23)3-4-18(2)29-14-21-13-27-22(28-21,15-26-12-11-25-16-26)10-9-19-5-7-20(24)8-6-19/h3-8,11-12,16,21H,9-10,13-15H2,1-2H3/t21-,22+/m0/s1.

What are the key properties of 1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole?

1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 453.44 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,4S)-4-(5-chlorohexa-2,4-dien-2-ylsulfanylmethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 123645255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).