ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate

C16H16N4O6S2 — CID 24891926

About ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 24891926) has the molecular formula C16H16N4O6S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
• PubChem CID: 24891926
• Molecular Formula: C16H16N4O6S2
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.05
• IUPAC Name: ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
• InChI: InChI=1S/C16H16N4O6S2/c1-2-24-13(22)6-17-12(21)7-27-16-20-19-15(28-16)18-14(23)9-3-4-10-11(5-9)26-8-25-10/h3-5H,2,6-8H2,1H3,(H,17,21)(H,18,19,23)
• InChIKey: AEXGKTKVDQBGRW-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 128.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	1.29
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 ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate (CID 24891926) is ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1.

What is the InChIKey of ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?

The InChIKey is AEXGKTKVDQBGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6S2/c1-2-24-13(22)6-17-12(21)7-27-16-20-19-15(28-16)18-14(23)9-3-4-10-11(5-9)26-8-25-10/h3-5H,2,6-8H2,1H3,(H,17,21)(H,18,19,23).

What are the key properties of ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate?

ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 424.46 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 24891926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).