5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C23H21BrClN7O2S3 — CID 18558474

About 5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 18558474) has the molecular formula C23H21BrClN7O2S3 and a molecular weight of 639.03 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 18558474
• Molecular Formula: C23H21BrClN7O2S3
• Molecular Weight: 639.03 g/mol
• Exact Mass: 636.98
• IUPAC Name: 5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cc(Br)ccc3Cl)n2-c2cccc(C)c2)s1
• InChI: InChI=1S/C23H21BrClN7O2S3/c1-3-35-23-31-29-21(37-23)27-19(33)12-36-22-30-28-18(32(22)15-6-4-5-13(2)9-15)11-26-20(34)16-10-14(24)7-8-17(16)25/h4-10H,3,11-12H2,1-2H3,(H,26,34)(H,27,29,33)
• InChIKey: FXAGUOSZRHWGDP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.03
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 18558474) is 5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cc(Br)ccc3Cl)n2-c2cccc(C)c2)s1.

What is the InChIKey of 5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is FXAGUOSZRHWGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN7O2S3/c1-3-35-23-31-29-21(37-23)27-19(33)12-36-22-30-28-18(32(22)15-6-4-5-13(2)9-15)11-26-20(34)16-10-14(24)7-8-17(16)25/h4-10H,3,11-12H2,1-2H3,(H,26,34)(H,27,29,33).

What are the key properties of 5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?

5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 639.03 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 18558474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).