[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

C18H13F3N4O3S — CID 6484450

IUPAC[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C18H13F3N4O3S/c19-18(20,21)16-24-25-17(29-16)23-13(26)8-28-15(27)14-9-4-1-2-6-11(9)22-12-7-3-5-10(12)14/h1-2,4,6H,3,5,7-8H2,(H,23,25,26)
InChIKeyZTBKYGJVIFZUFB-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.39
Rot. Bonds4

About [2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (PubChem CID 6484450) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is [2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
PubChem CID6484450
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC Name[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C18H13F3N4O3S/c19-18(20,21)16-24-25-17(29-16)23-13(26)8-28-15(27)14-9-4-1-2-6-11(9)22-12-7-3-5-10(12)14/h1-2,4,6H,3,5,7-8H2,(H,23,25,26)
InChIKeyZTBKYGJVIFZUFB-UHFFFAOYSA-N
XLogP3.39
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (CID 6484450) is [2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of [2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The InChIKey is ZTBKYGJVIFZUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c19-18(20,21)16-24-25-17(29-16)23-13(26)8-28-15(27)14-9-4-1-2-6-11(9)22-12-7-3-5-10(12)14/h1-2,4,6H,3,5,7-8H2,(H,23,25,26).
What are the key properties of [2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate has a molecular weight of 422.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 6484450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).