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

C22H24ClN3O4S2 — CID 44957762

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

N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide (PubChem CID 44957762) has the molecular formula C22H24ClN3O4S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
• PubChem CID: 44957762
• Molecular Formula: C22H24ClN3O4S2
• Molecular Weight: 494.04 g/mol
• Exact Mass: 493.09
• IUPAC Name: N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
• SMILES: CCOc1cc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc(OCC)c1OCC
• InChI: InChI=1S/C22H24ClN3O4S2/c1-4-28-17-11-15(12-18(29-5-2)19(17)30-6-3)20(27)24-21-25-26-22(32-21)31-13-14-7-9-16(23)10-8-14/h7-12H,4-6,13H2,1-3H3,(H,24,25,27)
• InChIKey: NOWSRHJASNXDOZ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.04
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide (CID 44957762) is N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide.

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

The canonical SMILES for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc(OCC)c1OCC.

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

The InChIKey is NOWSRHJASNXDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S2/c1-4-28-17-11-15(12-18(29-5-2)19(17)30-6-3)20(27)24-21-25-26-22(32-21)31-13-14-7-9-16(23)10-8-14/h7-12H,4-6,13H2,1-3H3,(H,24,25,27).

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

N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide has a molecular weight of 494.04 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 44957762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).