2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide

C18H15Cl2N3O3S — CID 4751381

About 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide

2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 4751381) has the molecular formula C18H15Cl2N3O3S and a molecular weight of 424.31 g/mol. Its IUPAC name is 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 4751381
• Molecular Formula: C18H15Cl2N3O3S
• Molecular Weight: 424.31 g/mol
• Exact Mass: 423.02
• IUPAC Name: 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)Cn2nc(COc3ccc(Cl)cc3Cl)oc2=S)c1
• InChI: InChI=1S/C18H15Cl2N3O3S/c1-11-3-2-4-13(7-11)21-16(24)9-23-18(27)26-17(22-23)10-25-15-6-5-12(19)8-14(15)20/h2-8H,9-10H2,1H3,(H,21,24)
• InChIKey: LFQGAHXSPVDGTI-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.31
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
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 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide (CID 4751381) is 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2nc(COc3ccc(Cl)cc3Cl)oc2=S)c1.

What is the InChIKey of 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide?

The InChIKey is LFQGAHXSPVDGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O3S/c1-11-3-2-4-13(7-11)21-16(24)9-23-18(27)26-17(22-23)10-25-15-6-5-12(19)8-14(15)20/h2-8H,9-10H2,1H3,(H,21,24).

What are the key properties of 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide?

2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 424.31 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 4751381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).