methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C25H22N4O6S3 — CID 100522405

About methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100522405) has the molecular formula C25H22N4O6S3 and a molecular weight of 570.67 g/mol. Its IUPAC name is methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 100522405
• Molecular Formula: C25H22N4O6S3
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.07
• IUPAC Name: methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)s1
• InChI: InChI=1S/C25H22N4O6S3/c1-34-23(31)17-36-25-28-27-24(37-25)26-22(30)16-29(38(32,33)21-10-6-3-7-11-21)18-12-14-20(15-13-18)35-19-8-4-2-5-9-19/h2-15H,16-17H2,1H3,(H,26,27,30)
• InChIKey: LPMYENVZEHWATE-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
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 methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100522405) is methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccccc2)s1.

What is the InChIKey of methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is LPMYENVZEHWATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6S3/c1-34-23(31)17-36-25-28-27-24(37-25)26-22(30)16-29(38(32,33)21-10-6-3-7-11-21)18-12-14-20(15-13-18)35-19-8-4-2-5-9-19/h2-15H,16-17H2,1H3,(H,26,27,30).

What are the key properties of methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 570.67 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100522405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).