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

C19H17Cl2N3O3S — CID 4752350

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

2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 4752350) has the molecular formula C19H17Cl2N3O3S and a molecular weight of 438.34 g/mol. Its IUPAC name is 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
• PubChem CID: 4752350
• Molecular Formula: C19H17Cl2N3O3S
• Molecular Weight: 438.34 g/mol
• Exact Mass: 437.04
• IUPAC Name: 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
• SMILES: Cc1ccc(C)c(NC(=O)Cn2nc(COc3ccc(Cl)cc3Cl)oc2=S)c1
• InChI: InChI=1S/C19H17Cl2N3O3S/c1-11-3-4-12(2)15(7-11)22-17(25)9-24-19(28)27-18(23-24)10-26-16-6-5-13(20)8-14(16)21/h3-8H,9-10H2,1-2H3,(H,22,25)
• InChIKey: VIHMVRNAXBCZRP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.34
LogP ≤ 5	5.35
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-(2,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(2,5-dimethylphenyl)acetamide (CID 4752350) is 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(2,5-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(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-(2,5-dimethylphenyl)acetamide?

The InChIKey is VIHMVRNAXBCZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3S/c1-11-3-4-12(2)15(7-11)22-17(25)9-24-19(28)27-18(23-24)10-26-16-6-5-13(20)8-14(16)21/h3-8H,9-10H2,1-2H3,(H,22,25).

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

2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 438.34 g/mol, XLogP of 5.35, 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-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 4752350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).