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

C20H20N4O6S3 — CID 100544461

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

methyl 2-[[5-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100544461) has the molecular formula C20H20N4O6S3 and a molecular weight of 508.60 g/mol. Its IUPAC name is methyl 2-[[5-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 100544461
• Molecular Formula: C20H20N4O6S3
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.05
• IUPAC Name: methyl 2-[[5-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: COC(=O)CSc1nnc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)s1
• InChI: InChI=1S/C20H20N4O6S3/c1-29-15-8-6-7-14(11-15)24(33(27,28)16-9-4-3-5-10-16)12-17(25)21-19-22-23-20(32-19)31-13-18(26)30-2/h3-11H,12-13H2,1-2H3,(H,21,22,25)
• InChIKey: LYYICTSYFAYMPD-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	2.65
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)-3-methoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[5-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100544461) is methyl 2-[[5-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

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

The canonical SMILES for methyl 2-[[5-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)s1.

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

The InChIKey is LYYICTSYFAYMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S3/c1-29-15-8-6-7-14(11-15)24(33(27,28)16-9-4-3-5-10-16)12-17(25)21-19-22-23-20(32-19)31-13-18(26)30-2/h3-11H,12-13H2,1-2H3,(H,21,22,25).

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

methyl 2-[[5-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 508.60 g/mol, XLogP of 2.65, 10 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)-3-methoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100544461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).