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

C21H17ClN4O2S2 — CID 51064958

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

5-(4-chlorophenyl)-3-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide (PubChem CID 51064958) has the molecular formula C21H17ClN4O2S2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-3-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
• PubChem CID: 51064958
• Molecular Formula: C21H17ClN4O2S2
• Molecular Weight: 456.98 g/mol
• Exact Mass: 456.05
• IUPAC Name: 5-(4-chlorophenyl)-3-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
• SMILES: Cc1ccccc1CSc1nnc(NC(=O)c2c(C)noc2-c2ccc(Cl)cc2)s1
• InChI: InChI=1S/C21H17ClN4O2S2/c1-12-5-3-4-6-15(12)11-29-21-25-24-20(30-21)23-19(27)17-13(2)26-28-18(17)14-7-9-16(22)10-8-14/h3-10H,11H2,1-2H3,(H,23,24,27)
• InChIKey: TYVYYGFDVFENOR-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.98
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-chlorophenyl)-3-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-3-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide (CID 51064958) is 5-(4-chlorophenyl)-3-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-3-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide is Cc1ccccc1CSc1nnc(NC(=O)c2c(C)noc2-c2ccc(Cl)cc2)s1.

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

The InChIKey is TYVYYGFDVFENOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S2/c1-12-5-3-4-6-15(12)11-29-21-25-24-20(30-21)23-19(27)17-13(2)26-28-18(17)14-7-9-16(22)10-8-14/h3-10H,11H2,1-2H3,(H,23,24,27).

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

5-(4-chlorophenyl)-3-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide has a molecular weight of 456.98 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-3-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 51064958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).