2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole

C22H18N2OS — CID 7417780

IUPAC2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCc3ccc(-c4ccccc4)cc3)o2)c1
InChIInChI=1S/C22H18N2OS/c1-16-6-5-9-20(14-16)21-23-24-22(25-21)26-15-17-10-12-19(13-11-17)18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyVIYFQXNYSSNAHL-UHFFFAOYSA-N
MW358.47 g/mol
LogP6.00
Rot. Bonds5

About 2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 7417780) has the molecular formula C22H18N2OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID7417780
Molecular FormulaC22H18N2OS
Molecular Weight358.47 g/mol
Exact Mass358.11
IUPAC Name2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCc3ccc(-c4ccccc4)cc3)o2)c1
InChIInChI=1S/C22H18N2OS/c1-16-6-5-9-20(14-16)21-23-24-22(25-21)26-15-17-10-12-19(13-11-17)18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyVIYFQXNYSSNAHL-UHFFFAOYSA-N
XLogP6.00
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 858898
2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 861640
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 92644550
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 38867895
3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 53495040
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 865831
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7818158
2-(3-chlorophenyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7534146

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 7417780) is 2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole is Cc1cccc(-c2nnc(SCc3ccc(-c4ccccc4)cc3)o2)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is VIYFQXNYSSNAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS/c1-16-6-5-9-20(14-16)21-23-24-22(25-21)26-15-17-10-12-19(13-11-17)18-7-3-2-4-8-18/h2-14H,15H2,1H3.
What are the key properties of 2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 358.47 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 7417780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).