2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole

C18H17IN2OS — CID 92658731

IUPAC2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCCc1ccc(Cc2nnc(SCc3ccc(I)cc3)o2)cc1
InChIInChI=1S/C18H17IN2OS/c1-2-13-3-5-14(6-4-13)11-17-20-21-18(22-17)23-12-15-7-9-16(19)10-8-15/h3-10H,2,11-12H2,1H3
InChIKeyMFHKIJLJRCOKOO-UHFFFAOYSA-N
MW436.32 g/mol
LogP5.12
Rot. Bonds6

About 2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole

2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 92658731) has the molecular formula C18H17IN2OS and a molecular weight of 436.32 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID92658731
Molecular FormulaC18H17IN2OS
Molecular Weight436.32 g/mol
Exact Mass436.01
IUPAC Name2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCCc1ccc(Cc2nnc(SCc3ccc(I)cc3)o2)cc1
InChIInChI=1S/C18H17IN2OS/c1-2-13-3-5-14(6-4-13)11-17-20-21-18(22-17)23-12-15-7-9-16(19)10-8-15/h3-10H,2,11-12H2,1H3
InChIKeyMFHKIJLJRCOKOO-UHFFFAOYSA-N
XLogP5.12
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 92658731) is 2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole is CCc1ccc(Cc2nnc(SCc3ccc(I)cc3)o2)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is MFHKIJLJRCOKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN2OS/c1-2-13-3-5-14(6-4-13)11-17-20-21-18(22-17)23-12-15-7-9-16(19)10-8-15/h3-10H,2,11-12H2,1H3.
What are the key properties of 2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 436.32 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 92658731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).