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

C24H30F3N7O3S — CID 58795895

IUPAC(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(3-methylbutyl)amino]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)CCC(C)C)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H30F3N7O3S/c1-5-34-22(37)17(38-23(34)16(11-28)21(36)30-14-24(25,26)27)12-29-18-7-6-8-19(31-18)32-20(35)13-33(4)10-9-15(2)3/h6-8,12,15H,5,9-10,13-14H2,1-4H3,(H,30,36)(H2,29,31,32,35)/b17-12+,23-16-
InChIKeyQEANWCUUJZMAAR-LJURCCAESA-N
MW553.61 g/mol
LogP1.44
Rot. Bonds11

About (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(3-methylbutyl)amino]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-[methyl(3-methylbutyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 58795895) has the molecular formula C24H30F3N7O3S and a molecular weight of 553.61 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(3-methylbutyl)amino]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-[methyl(3-methylbutyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID58795895
Molecular FormulaC24H30F3N7O3S
Molecular Weight553.61 g/mol
Exact Mass553.21
IUPAC Name(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(3-methylbutyl)amino]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)CCC(C)C)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C24H30F3N7O3S/c1-5-34-22(37)17(38-23(34)16(11-28)21(36)30-14-24(25,26)27)12-29-18-7-6-8-19(31-18)32-20(35)13-33(4)10-9-15(2)3/h6-8,12,15H,5,9-10,13-14H2,1-4H3,(H,30,36)(H2,29,31,32,35)/b17-12+,23-16-
InChIKeyQEANWCUUJZMAAR-LJURCCAESA-N
XLogP1.44
TPSA132.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(3-methylbutyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-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)-3-ethyl-5-[[[6-[[2-[methyl(3-methylbutyl)amino]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-[methyl(3-methylbutyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 58795895) is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(3-methylbutyl)amino]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-[methyl(3-methylbutyl)amino]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-[methyl(3-methylbutyl)amino]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)CCC(C)C)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-[methyl(3-methylbutyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is QEANWCUUJZMAAR-LJURCCAESA-N. The full InChI is InChI=1S/C24H30F3N7O3S/c1-5-34-22(37)17(38-23(34)16(11-28)21(36)30-14-24(25,26)27)12-29-18-7-6-8-19(31-18)32-20(35)13-33(4)10-9-15(2)3/h6-8,12,15H,5,9-10,13-14H2,1-4H3,(H,30,36)(H2,29,31,32,35)/b17-12+,23-16-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(3-methylbutyl)amino]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-[methyl(3-methylbutyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 553.61 g/mol, XLogP of 1.44, 11 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-[methyl(3-methylbutyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 58795895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).