(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

C18H19F3N6O2S — CID 58796423

IUPAC(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCNc1cc(N/C=c2/s/c(=C(/C#N)C(=O)NCC(F)(F)F)n(CC)c2=O)ccn1
InChIInChI=1S/C18H19F3N6O2S/c1-3-23-14-7-11(5-6-24-14)25-9-13-16(29)27(4-2)17(30-13)12(8-22)15(28)26-10-18(19,20)21/h5-7,9H,3-4,10H2,1-2H3,(H,26,28)(H2,23,24,25)/b13-9+,17-12-
InChIKeyIBNWASGSDLRELL-RRKJORIXSA-N
MW440.45 g/mol
LogP0.96
Rot. Bonds7

About (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 58796423) has the molecular formula C18H19F3N6O2S and a molecular weight of 440.45 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID58796423
Molecular FormulaC18H19F3N6O2S
Molecular Weight440.45 g/mol
Exact Mass440.12
IUPAC Name(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCNc1cc(N/C=c2/s/c(=C(/C#N)C(=O)NCC(F)(F)F)n(CC)c2=O)ccn1
InChIInChI=1S/C18H19F3N6O2S/c1-3-23-14-7-11(5-6-24-14)25-9-13-16(29)27(4-2)17(30-13)12(8-22)15(28)26-10-18(19,20)21/h5-7,9H,3-4,10H2,1-2H3,(H,26,28)(H2,23,24,25)/b13-9+,17-12-
InChIKeyIBNWASGSDLRELL-RRKJORIXSA-N
XLogP0.96
TPSA111.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 58796423) is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCNc1cc(N/C=c2/s/c(=C(/C#N)C(=O)NCC(F)(F)F)n(CC)c2=O)ccn1.
What is the InChIKey of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is IBNWASGSDLRELL-RRKJORIXSA-N. The full InChI is InChI=1S/C18H19F3N6O2S/c1-3-23-14-7-11(5-6-24-14)25-9-13-16(29)27(4-2)17(30-13)12(8-22)15(28)26-10-18(19,20)21/h5-7,9H,3-4,10H2,1-2H3,(H,26,28)(H2,23,24,25)/b13-9+,17-12-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 440.45 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[2-(ethylamino)-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 58796423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).