2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide

C19H16Cl2N4OS3 — CID 3593206

About 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide (PubChem CID 3593206) has the molecular formula C19H16Cl2N4OS3 and a molecular weight of 483.47 g/mol. Its IUPAC name is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
• PubChem CID: 3593206
• Molecular Formula: C19H16Cl2N4OS3
• Molecular Weight: 483.47 g/mol
• Exact Mass: 481.99
• IUPAC Name: 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
• SMILES: CC(=NNC(=O)CSc1nnc(SCc2ccccc2)s1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C19H16Cl2N4OS3/c1-12(14-7-8-15(20)16(21)9-14)22-23-17(26)11-28-19-25-24-18(29-19)27-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,23,26)
• InChIKey: HPIHSBBEQVWMAH-UHFFFAOYSA-N
• XLogP: 5.77
• 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	5.77
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 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide (CID 3593206) is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSc1nnc(SCc2ccccc2)s1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide?

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

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

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide has a molecular weight of 483.47 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 3593206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).