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

C18H21F3N6O4S2 — CID 59126404

IUPACethyl 5-[[1-propyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCCN1CCCc2cc(/N=N/c3nnc(C(=O)OCC)s3)c(NS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C18H21F3N6O4S2/c1-3-7-27-8-5-6-11-9-12(13(10-14(11)27)26-33(29,30)18(19,20)21)22-24-17-25-23-15(32-17)16(28)31-4-2/h9-10,26H,3-8H2,1-2H3/b24-22+
InChIKeyDZOVQTNIEJDSHM-ZNTNEXAZSA-N
MW506.53 g/mol
LogP4.55
Rot. Bonds8

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

ethyl 5-[[1-propyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126404) has the molecular formula C18H21F3N6O4S2 and a molecular weight of 506.53 g/mol. Its IUPAC name is ethyl 5-[[1-propyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-propyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID59126404
Molecular FormulaC18H21F3N6O4S2
Molecular Weight506.53 g/mol
Exact Mass506.10
IUPAC Nameethyl 5-[[1-propyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCCN1CCCc2cc(/N=N/c3nnc(C(=O)OCC)s3)c(NS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C18H21F3N6O4S2/c1-3-7-27-8-5-6-11-9-12(13(10-14(11)27)26-33(29,30)18(19,20)21)22-24-17-25-23-15(32-17)16(28)31-4-2/h9-10,26H,3-8H2,1-2H3/b24-22+
InChIKeyDZOVQTNIEJDSHM-ZNTNEXAZSA-N
XLogP4.55
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-propyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[[1-propyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126404) is ethyl 5-[[1-propyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[1-propyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[[1-propyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is CCCN1CCCc2cc(/N=N/c3nnc(C(=O)OCC)s3)c(NS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of ethyl 5-[[1-propyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is DZOVQTNIEJDSHM-ZNTNEXAZSA-N. The full InChI is InChI=1S/C18H21F3N6O4S2/c1-3-7-27-8-5-6-11-9-12(13(10-14(11)27)26-33(29,30)18(19,20)21)22-24-17-25-23-15(32-17)16(28)31-4-2/h9-10,26H,3-8H2,1-2H3/b24-22+.
What are the key properties of ethyl 5-[[1-propyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-[[1-propyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 506.53 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-propyl-7-(trifluoromethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).