5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide

C19H13Cl2N3O2S2 — CID 18864882

About 5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide

5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 18864882) has the molecular formula C19H13Cl2N3O2S2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide
• PubChem CID: 18864882
• Molecular Formula: C19H13Cl2N3O2S2
• Molecular Weight: 450.37 g/mol
• Exact Mass: 448.98
• IUPAC Name: 5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)oc2ccc(Cl)cc12
• InChI: InChI=1S/C19H13Cl2N3O2S2/c1-10-14-8-13(21)6-7-15(14)26-16(10)17(25)22-18-23-24-19(28-18)27-9-11-2-4-12(20)5-3-11/h2-8H,9H2,1H3,(H,22,23,25)
• InChIKey: HHNPMFFXKOSYGB-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.37
LogP ≤ 5	6.44
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 5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide?

The IUPAC name of 5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide (CID 18864882) is 5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)oc2ccc(Cl)cc12.

What is the InChIKey of 5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide?

The InChIKey is HHNPMFFXKOSYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O2S2/c1-10-14-8-13(21)6-7-15(14)26-16(10)17(25)22-18-23-24-19(28-18)27-9-11-2-4-12(20)5-3-11/h2-8H,9H2,1H3,(H,22,23,25).

What are the key properties of 5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide?

5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 450.37 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18864882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).