(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

C25H23F4N7O3S — CID 58796395

IUPAC(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN(C)c3ccc(F)cc3)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C25H23F4N7O3S/c1-3-36-23(39)18(40-24(36)17(11-30)22(38)32-14-25(27,28)29)12-31-19-5-4-6-20(33-19)34-21(37)13-35(2)16-9-7-15(26)8-10-16/h4-10,12H,3,13-14H2,1-2H3,(H,32,38)(H2,31,33,34,37)/b18-12+,24-17-
InChIKeyKFHLYCLBBZRSOW-IMTUKWCHSA-N
MW577.56 g/mol
LogP1.74
Rot. Bonds9

About (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 58796395) has the molecular formula C25H23F4N7O3S and a molecular weight of 577.56 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-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-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID58796395
Molecular FormulaC25H23F4N7O3S
Molecular Weight577.56 g/mol
Exact Mass577.15
IUPAC Name(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN(C)c3ccc(F)cc3)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C25H23F4N7O3S/c1-3-36-23(39)18(40-24(36)17(11-30)22(38)32-14-25(27,28)29)12-31-19-5-4-6-20(33-19)34-21(37)13-35(2)16-9-7-15(26)8-10-16/h4-10,12H,3,13-14H2,1-2H3,(H,32,38)(H2,31,33,34,37)/b18-12+,24-17-
InChIKeyKFHLYCLBBZRSOW-IMTUKWCHSA-N
XLogP1.74
TPSA132.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-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-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 58796395) is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-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-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-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-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN(C)c3ccc(F)cc3)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F.
What is the InChIKey of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KFHLYCLBBZRSOW-IMTUKWCHSA-N. The full InChI is InChI=1S/C25H23F4N7O3S/c1-3-36-23(39)18(40-24(36)17(11-30)22(38)32-14-25(27,28)29)12-31-19-5-4-6-20(33-19)34-21(37)13-35(2)16-9-7-15(26)8-10-16/h4-10,12H,3,13-14H2,1-2H3,(H,32,38)(H2,31,33,34,37)/b18-12+,24-17-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 577.56 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-(4-fluoro-N-methylanilino)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 58796395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).