N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H16Cl2N4OS3 — CID 6862899

About N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 6862899) has the molecular formula C19H16Cl2N4OS3 and a molecular weight of 483.47 g/mol. Its IUPAC name is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 6862899
• Molecular Formula: C19H16Cl2N4OS3
• Molecular Weight: 483.47 g/mol
• Exact Mass: 481.99
• IUPAC Name: N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3ccc(Cl)cc3Cl)s2)cc1
• InChI: InChI=1S/C19H16Cl2N4OS3/c1-12-2-4-13(5-3-12)10-27-18-24-25-19(29-18)28-11-17(26)23-22-9-14-6-7-15(20)8-16(14)21/h2-9H,10-11H2,1H3,(H,23,26)/b22-9+
• InChIKey: AYOZDNCMDBGNBJ-LSFURLLWSA-N
• XLogP: 5.69
• TPSA: 67.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 6862899) is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3ccc(Cl)cc3Cl)s2)cc1.

What is the InChIKey of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is AYOZDNCMDBGNBJ-LSFURLLWSA-N. The full InChI is InChI=1S/C19H16Cl2N4OS3/c1-12-2-4-13(5-3-12)10-27-18-24-25-19(29-18)28-11-17(26)23-22-9-14-6-7-15(20)8-16(14)21/h2-9H,10-11H2,1H3,(H,23,26)/b22-9+.

What are the key properties of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 483.47 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6862899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).