5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole

C21H17ClN2S — CID 30299815

IUPAC5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole
SMILESCn1c(-c2ccc(Cl)cc2)cnc1SCc1cccc2ccccc12
InChIInChI=1S/C21H17ClN2S/c1-24-20(16-9-11-18(22)12-10-16)13-23-21(24)25-14-17-7-4-6-15-5-2-3-8-19(15)17/h2-13H,14H2,1H3
InChIKeyVDDJEXZEMQQWRB-UHFFFAOYSA-N
MW364.90 g/mol
LogP6.19
Rot. Bonds4

About 5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole

5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole (PubChem CID 30299815) has the molecular formula C21H17ClN2S and a molecular weight of 364.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole
PubChem CID30299815
Molecular FormulaC21H17ClN2S
Molecular Weight364.90 g/mol
Exact Mass364.08
IUPAC Name5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole
SMILESCn1c(-c2ccc(Cl)cc2)cnc1SCc1cccc2ccccc12
InChIInChI=1S/C21H17ClN2S/c1-24-20(16-9-11-18(22)12-10-16)13-23-21(24)25-14-17-7-4-6-15-5-2-3-8-19(15)17/h2-13H,14H2,1H3
InChIKeyVDDJEXZEMQQWRB-UHFFFAOYSA-N
XLogP6.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.90
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole?
The IUPAC name of 5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole (CID 30299815) is 5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole.
What is the SMILES notation for 5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole?
The canonical SMILES for 5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole is Cn1c(-c2ccc(Cl)cc2)cnc1SCc1cccc2ccccc12.
What is the InChIKey of 5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole?
The InChIKey is VDDJEXZEMQQWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2S/c1-24-20(16-9-11-18(22)12-10-16)13-23-21(24)25-14-17-7-4-6-15-5-2-3-8-19(15)17/h2-13H,14H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole?
5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole has a molecular weight of 364.90 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-methyl-2-(naphthalen-1-ylmethylsulfanyl)imidazole is sourced from PubChem (CID 30299815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).