2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C20H19Cl2N3OS3 — CID 17321788

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 17321788) has the molecular formula C20H19Cl2N3OS3 and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 17321788
• Molecular Formula: C20H19Cl2N3OS3
• Molecular Weight: 484.50 g/mol
• Exact Mass: 483.01
• IUPAC Name: 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1nnc(SCCCc2ccccc2)s1
• InChI: InChI=1S/C20H19Cl2N3OS3/c21-16-9-8-15(11-17(16)22)12-27-13-18(26)23-19-24-25-20(29-19)28-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,23,24,26)
• InChIKey: DPYJLDUKLDWSET-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 17321788) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1nnc(SCCCc2ccccc2)s1.

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

The InChIKey is DPYJLDUKLDWSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3OS3/c21-16-9-8-15(11-17(16)22)12-27-13-18(26)23-19-24-25-20(29-19)28-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2,(H,23,24,26).

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

2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 484.50 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 17321788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).