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

C26H24N4O6S3 — CID 100585196

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

methyl 2-[[5-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100585196) has the molecular formula C26H24N4O6S3 and a molecular weight of 584.70 g/mol. Its IUPAC name is methyl 2-[[5-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 100585196
• Molecular Formula: C26H24N4O6S3
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.09
• IUPAC Name: methyl 2-[[5-[[2-(N-(4-methylphenyl)sulfonyl-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)c2ccc(C)cc2)s1
• InChI: InChI=1S/C26H24N4O6S3/c1-18-8-14-22(15-9-18)39(33,34)30(19-10-12-21(13-11-19)36-20-6-4-3-5-7-20)16-23(31)27-25-28-29-26(38-25)37-17-24(32)35-2/h3-15H,16-17H2,1-2H3,(H,27,28,31)
• InChIKey: YNIVOIRVTRHWAA-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	4.74
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-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[5-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100585196) is methyl 2-[[5-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

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

The canonical SMILES for methyl 2-[[5-[[2-(N-(4-methylphenyl)sulfonyl-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)c2ccc(C)cc2)s1.

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

The InChIKey is YNIVOIRVTRHWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6S3/c1-18-8-14-22(15-9-18)39(33,34)30(19-10-12-21(13-11-19)36-20-6-4-3-5-7-20)16-23(31)27-25-28-29-26(38-25)37-17-24(32)35-2/h3-15H,16-17H2,1-2H3,(H,27,28,31).

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

methyl 2-[[5-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 584.70 g/mol, XLogP of 4.74, 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-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100585196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).