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

C19H17Cl2N3O2S2 — CID 3301002

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

3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3301002) has the molecular formula C19H17Cl2N3O2S2 and a molecular weight of 454.40 g/mol. Its IUPAC name is 3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 3301002
• Molecular Formula: C19H17Cl2N3O2S2
• Molecular Weight: 454.40 g/mol
• Exact Mass: 453.01
• IUPAC Name: 3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCOc1c(Cl)cc(C(=O)Nc2nnc(SCc3ccc(C)cc3)s2)cc1Cl
• InChI: InChI=1S/C19H17Cl2N3O2S2/c1-3-26-16-14(20)8-13(9-15(16)21)17(25)22-18-23-24-19(28-18)27-10-12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3,(H,22,23,25)
• InChIKey: PVKYSNAFQMPIOS-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.40
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 3301002) is 3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is CCOc1c(Cl)cc(C(=O)Nc2nnc(SCc3ccc(C)cc3)s2)cc1Cl.

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

The InChIKey is PVKYSNAFQMPIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S2/c1-3-26-16-14(20)8-13(9-15(16)21)17(25)22-18-23-24-19(28-18)27-10-12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3,(H,22,23,25).

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

3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 454.40 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3301002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).