ethyl 4-[[2-[[5-[[2-(4-chlorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C21H19ClN4O5S2 — CID 4161044

About ethyl 4-[[2-[[5-[[2-(4-chlorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-[[2-(4-chlorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4161044) has the molecular formula C21H19ClN4O5S2 and a molecular weight of 506.99 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[[2-(4-chlorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[5-[[2-(4-chlorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 4161044
• Molecular Formula: C21H19ClN4O5S2
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.05
• IUPAC Name: ethyl 4-[[2-[[5-[[2-(4-chlorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3)s2)cc1
• InChI: InChI=1S/C21H19ClN4O5S2/c1-2-30-19(29)13-3-7-15(8-4-13)23-18(28)12-32-21-26-25-20(33-21)24-17(27)11-31-16-9-5-14(22)6-10-16/h3-10H,2,11-12H2,1H3,(H,23,28)(H,24,25,27)
• InChIKey: LPJAHGDBLPYRKO-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
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 ethyl 4-[[2-[[5-[[2-(4-chlorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[[5-[[2-(4-chlorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 4161044) is ethyl 4-[[2-[[5-[[2-(4-chlorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[[5-[[2-(4-chlorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3)s2)cc1.

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

The InChIKey is LPJAHGDBLPYRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5S2/c1-2-30-19(29)13-3-7-15(8-4-13)23-18(28)12-32-21-26-25-20(33-21)24-17(27)11-31-16-9-5-14(22)6-10-16/h3-10H,2,11-12H2,1H3,(H,23,28)(H,24,25,27).

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

ethyl 4-[[2-[[5-[[2-(4-chlorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 506.99 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[5-[[2-(4-chlorophenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4161044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).