(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

C24H24F6N6O3S — CID 58795840

IUPAC(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2ccc(F)c(NC(=O)CN3CCC(F)(F)CC3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H24F6N6O3S/c1-2-36-21(39)18(40-22(36)15(10-31)20(38)33-13-24(28,29)30)11-32-14-3-4-16(25)17(9-14)34-19(37)12-35-7-5-23(26,27)6-8-35/h3-4,9,11,32H,2,5-8,12-13H2,1H3,(H,33,38)(H,34,37)/b18-11+,22-15-
InChIKeyJKTSLKASOGNBIM-DAXZPORKSA-N
MW590.55 g/mol
LogP1.94
Rot. Bonds8

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

(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 58795840) has the molecular formula C24H24F6N6O3S and a molecular weight of 590.55 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID58795840
Molecular FormulaC24H24F6N6O3S
Molecular Weight590.55 g/mol
Exact Mass590.15
IUPAC Name(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2ccc(F)c(NC(=O)CN3CCC(F)(F)CC3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H24F6N6O3S/c1-2-36-21(39)18(40-22(36)15(10-31)20(38)33-13-24(28,29)30)11-32-14-3-4-16(25)17(9-14)34-19(37)12-35-7-5-23(26,27)6-8-35/h3-4,9,11,32H,2,5-8,12-13H2,1H3,(H,33,38)(H,34,37)/b18-11+,22-15-
InChIKeyJKTSLKASOGNBIM-DAXZPORKSA-N
XLogP1.94
TPSA119.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.55
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 58795840) is (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=O)/c(=C\Nc2ccc(F)c(NC(=O)CN3CCC(F)(F)CC3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F.
What is the InChIKey of (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is JKTSLKASOGNBIM-DAXZPORKSA-N. The full InChI is InChI=1S/C24H24F6N6O3S/c1-2-36-21(39)18(40-22(36)15(10-31)20(38)33-13-24(28,29)30)11-32-14-3-4-16(25)17(9-14)34-19(37)12-35-7-5-23(26,27)6-8-35/h3-4,9,11,32H,2,5-8,12-13H2,1H3,(H,33,38)(H,34,37)/b18-11+,22-15-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 590.55 g/mol, XLogP of 1.94, 8 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)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-4-fluoroanilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 58795840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).