N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide

C24H21ClN4O3S3 — CID 100657229

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 100657229) has the molecular formula C24H21ClN4O3S3 and a molecular weight of 545.11 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
• PubChem CID: 100657229
• Molecular Formula: C24H21ClN4O3S3
• Molecular Weight: 545.11 g/mol
• Exact Mass: 544.05
• IUPAC Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SCc3ccccc3)s2)c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C24H21ClN4O3S3/c1-17-10-12-21(13-11-17)35(31,32)29(20-9-5-8-19(25)14-20)15-22(30)26-23-27-28-24(34-23)33-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3,(H,26,27,30)
• InChIKey: DRKKDTFHWXPIEL-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.11
LogP ≤ 5	5.63
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 N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 100657229) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SCc3ccccc3)s2)c2cccc(Cl)c2)cc1.

What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide?

The InChIKey is DRKKDTFHWXPIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3S3/c1-17-10-12-21(13-11-17)35(31,32)29(20-9-5-8-19(25)14-20)15-22(30)26-23-27-28-24(34-23)33-16-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3,(H,26,27,30).

What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide?

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 545.11 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 100657229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).