methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C26H23ClN4O5S3 — CID 100713212

About methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100713212) has the molecular formula C26H23ClN4O5S3 and a molecular weight of 603.15 g/mol. Its IUPAC name is methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 100713212
• Molecular Formula: C26H23ClN4O5S3
• Molecular Weight: 603.15 g/mol
• Exact Mass: 602.05
• IUPAC Name: methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: COC(=O)CSc1nnc(NC(=O)c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)s1
• InChI: InChI=1S/C26H23ClN4O5S3/c1-17-7-13-20(14-8-17)39(34,35)31(15-18-9-11-19(27)12-10-18)22-6-4-3-5-21(22)24(33)28-25-29-30-26(38-25)37-16-23(32)36-2/h3-14H,15-16H2,1-2H3,(H,28,29,33)
• InChIKey: YQXXZZZRKOQFQY-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 118.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.15
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100713212) is methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)s1.

What is the InChIKey of methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is YQXXZZZRKOQFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O5S3/c1-17-7-13-20(14-8-17)39(34,35)31(15-18-9-11-19(27)12-10-18)22-6-4-3-5-21(22)24(33)28-25-29-30-26(38-25)37-16-23(32)36-2/h3-14H,15-16H2,1-2H3,(H,28,29,33).

What are the key properties of methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 603.15 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100713212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).