1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride

C26H26Cl2N2O2S — CID 25142802

About 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride

1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (PubChem CID 25142802) has the molecular formula C26H26Cl2N2O2S and a molecular weight of 501.48 g/mol. Its IUPAC name is 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.

Molecular Properties

• Compound Name: 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
• PubChem CID: 25142802
• Molecular Formula: C26H26Cl2N2O2S
• Molecular Weight: 501.48 g/mol
• Exact Mass: 500.11
• IUPAC Name: 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
• SMILES: Cl.Clc1ccc(CC[C@]2(Cn3ccnc3)OC[C@@H](CSc3ccc4ccccc4c3)O2)cc1
• InChI: InChI=1S/C26H25ClN2O2S.ClH/c27-23-8-5-20(6-9-23)11-12-26(18-29-14-13-28-19-29)30-16-24(31-26)17-32-25-10-7-21-3-1-2-4-22(21)15-25;/h1-10,13-15,19,24H,11-12,16-18H2;1H/t24-,26-;/m0./s1
• InChIKey: MECSGQYFCOTPKC-YLQNXEDKSA-N
• XLogP: 6.65
• TPSA: 36.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?

The IUPAC name of 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (CID 25142802) is 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.

What is the SMILES notation for 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?

The canonical SMILES for 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is Cl.Clc1ccc(CC[C@]2(Cn3ccnc3)OC[C@@H](CSc3ccc4ccccc4c3)O2)cc1.

What is the InChIKey of 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?

The InChIKey is MECSGQYFCOTPKC-YLQNXEDKSA-N. The full InChI is InChI=1S/C26H25ClN2O2S.ClH/c27-23-8-5-20(6-9-23)11-12-26(18-29-14-13-28-19-29)30-16-24(31-26)17-32-25-10-7-21-3-1-2-4-22(21)15-25;/h1-10,13-15,19,24H,11-12,16-18H2;1H/t24-,26-;/m0./s1.

What are the key properties of 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?

1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride has a molecular weight of 501.48 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is sourced from PubChem (CID 25142802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).