2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C16H10Cl3N3OS2 — CID 3310673

About 2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3310673) has the molecular formula C16H10Cl3N3OS2 and a molecular weight of 430.77 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 3310673
• Molecular Formula: C16H10Cl3N3OS2
• Molecular Weight: 430.77 g/mol
• Exact Mass: 428.93
• IUPAC Name: 2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C16H10Cl3N3OS2/c17-10-3-1-9(2-4-10)8-24-16-22-21-15(25-16)20-14(23)12-6-5-11(18)7-13(12)19/h1-7H,8H2,(H,20,21,23)
• InChIKey: MLKFWYQUTQMNMT-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.77
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 3310673) is 2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is MLKFWYQUTQMNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3OS2/c17-10-3-1-9(2-4-10)8-24-16-22-21-15(25-16)20-14(23)12-6-5-11(18)7-13(12)19/h1-7H,8H2,(H,20,21,23).

What are the key properties of 2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?

2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 430.77 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3310673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).