2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide

C20H19F3N6O2S — CID 89100222

IUPAC2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCCNc1cc(NC=C=c2sc(=C=C(C#N)C(=O)NCC(F)(F)F)n(CC)c2=O)ccn1
InChIInChI=1S/C20H19F3N6O2S/c1-3-25-16-10-14(5-7-27-16)26-8-6-15-19(31)29(4-2)17(32-15)9-13(11-24)18(30)28-12-20(21,22)23/h5,7-8,10H,3-4,12H2,1-2H3,(H,28,30)(H2,25,26,27)
InChIKeyCMBYBOFQXSAKDN-UHFFFAOYSA-N
MW464.47 g/mol
LogP1.27
Rot. Bonds7

About 2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide

2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 89100222) has the molecular formula C20H19F3N6O2S and a molecular weight of 464.47 g/mol. Its IUPAC name is 2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID89100222
Molecular FormulaC20H19F3N6O2S
Molecular Weight464.47 g/mol
Exact Mass464.12
IUPAC Name2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCCNc1cc(NC=C=c2sc(=C=C(C#N)C(=O)NCC(F)(F)F)n(CC)c2=O)ccn1
InChIInChI=1S/C20H19F3N6O2S/c1-3-25-16-10-14(5-7-27-16)26-8-6-15-19(31)29(4-2)17(32-15)9-13(11-24)18(30)28-12-20(21,22)23/h5,7-8,10H,3-4,12H2,1-2H3,(H,28,30)(H2,25,26,27)
InChIKeyCMBYBOFQXSAKDN-UHFFFAOYSA-N
XLogP1.27
TPSA111.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 89100222) is 2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide is CCNc1cc(NC=C=c2sc(=C=C(C#N)C(=O)NCC(F)(F)F)n(CC)c2=O)ccn1.
What is the InChIKey of 2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is CMBYBOFQXSAKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2S/c1-3-25-16-10-14(5-7-27-16)26-8-6-15-19(31)29(4-2)17(32-15)9-13(11-24)18(30)28-12-20(21,22)23/h5,7-8,10H,3-4,12H2,1-2H3,(H,28,30)(H2,25,26,27).
What are the key properties of 2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide?
2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 464.47 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethyl-5-[2-[[2-(ethylamino)-4-pyridinyl]amino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 89100222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).