tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate

C19H23F3N6O4S2 — CID 59126725

About tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate

tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126725) has the molecular formula C19H23F3N6O4S2 and a molecular weight of 520.56 g/mol. Its IUPAC name is tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 59126725
• Molecular Formula: C19H23F3N6O4S2
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.12
• IUPAC Name: tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• SMILES: CCN1CCCc2cc(/N=N/c3nnc(C(=O)OC(C)(C)C)s3)c(NS(=O)(=O)C(F)(F)F)cc21
• InChI: InChI=1S/C19H23F3N6O4S2/c1-5-28-8-6-7-11-9-12(13(10-14(11)28)27-34(30,31)19(20,21)22)23-25-17-26-24-15(33-17)16(29)32-18(2,3)4/h9-10,27H,5-8H2,1-4H3/b25-23+
• InChIKey: DQNFRCRXQVWXJS-WJTDDFOZSA-N
• XLogP: 4.94
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The IUPAC name of tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126725) is tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CCN1CCCc2cc(/N=N/c3nnc(C(=O)OC(C)(C)C)s3)c(NS(=O)(=O)C(F)(F)F)cc21.

What is the InChIKey of tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The InChIKey is DQNFRCRXQVWXJS-WJTDDFOZSA-N. The full InChI is InChI=1S/C19H23F3N6O4S2/c1-5-28-8-6-7-11-9-12(13(10-14(11)28)27-34(30,31)19(20,21)22)23-25-17-26-24-15(33-17)16(29)32-18(2,3)4/h9-10,27H,5-8H2,1-4H3/b25-23+.

What are the key properties of tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[1-ethyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).