1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone

C21H20Cl2N2O3S — CID 5056619

About 1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone

1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 5056619) has the molecular formula C21H20Cl2N2O3S and a molecular weight of 451.38 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone
• PubChem CID: 5056619
• Molecular Formula: C21H20Cl2N2O3S
• Molecular Weight: 451.38 g/mol
• Exact Mass: 450.06
• IUPAC Name: 1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone
• SMILES: Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc(Cl)cc3Cl)c(=S)o2)c1
• InChI: InChI=1S/C21H20Cl2N2O3S/c1-12(2)15-6-4-13(3)8-19(15)27-11-20-24-25(21(29)28-20)10-18(26)16-7-5-14(22)9-17(16)23/h4-9,12H,10-11H2,1-3H3
• InChIKey: FGZPNWFKBNJKMI-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 57.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.38
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone?

The IUPAC name of 1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone (CID 5056619) is 1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone?

The canonical SMILES for 1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone is Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc(Cl)cc3Cl)c(=S)o2)c1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone?

The InChIKey is FGZPNWFKBNJKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3S/c1-12(2)15-6-4-13(3)8-19(15)27-11-20-24-25(21(29)28-20)10-18(26)16-7-5-14(22)9-17(16)23/h4-9,12H,10-11H2,1-3H3.

What are the key properties of 1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone?

1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 451.38 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 5056619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).