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

C21H17N5O6S2 — CID 121030171

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

ethyl 4-[[2-[[5-[[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 121030171) has the molecular formula C21H17N5O6S2 and a molecular weight of 499.53 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[5-[[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 121030171
• Molecular Formula: C21H17N5O6S2
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.06
• IUPAC Name: ethyl 4-[[2-[[5-[[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(-c4ccco4)on3)s2)cc1
• InChI: InChI=1S/C21H17N5O6S2/c1-2-30-19(29)12-5-7-13(8-6-12)22-17(27)11-33-21-25-24-20(34-21)23-18(28)14-10-16(32-26-14)15-4-3-9-31-15/h3-10H,2,11H2,1H3,(H,22,27)(H,23,24,28)
• InChIKey: RQCUGIZBEIVHSN-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 149.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[[5-[[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 121030171) is ethyl 4-[[2-[[5-[[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[[5-[[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(-c4ccco4)on3)s2)cc1.

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

The InChIKey is RQCUGIZBEIVHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O6S2/c1-2-30-19(29)12-5-7-13(8-6-12)22-17(27)11-33-21-25-24-20(34-21)23-18(28)14-10-16(32-26-14)15-4-3-9-31-15/h3-10H,2,11H2,1H3,(H,22,27)(H,23,24,28).

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

ethyl 4-[[2-[[5-[[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 499.53 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[5-[[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 121030171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).