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

C22H26F3N7O3S — CID 58795997

IUPAC(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(propan-2-yl)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)C(C)C)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H26F3N7O3S/c1-5-32-20(35)15(36-21(32)14(9-26)19(34)28-12-22(23,24)25)10-27-16-7-6-8-17(29-16)30-18(33)11-31(4)13(2)3/h6-8,10,13H,5,11-12H2,1-4H3,(H,28,34)(H2,27,29,30,33)/b15-10+,21-14-
InChIKeyJPAUWHBJBUVIPD-PJESVVNQSA-N
MW525.56 g/mol
LogP0.81
Rot. Bonds9

About (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(propan-2-yl)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(propan-2-yl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 58795997) has the molecular formula C22H26F3N7O3S and a molecular weight of 525.56 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(propan-2-yl)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(propan-2-yl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID58795997
Molecular FormulaC22H26F3N7O3S
Molecular Weight525.56 g/mol
Exact Mass525.18
IUPAC Name(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(propan-2-yl)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)C(C)C)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C22H26F3N7O3S/c1-5-32-20(35)15(36-21(32)14(9-26)19(34)28-12-22(23,24)25)10-27-16-7-6-8-17(29-16)30-18(33)11-31(4)13(2)3/h6-8,10,13H,5,11-12H2,1-4H3,(H,28,34)(H2,27,29,30,33)/b15-10+,21-14-
InChIKeyJPAUWHBJBUVIPD-PJESVVNQSA-N
XLogP0.81
TPSA132.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(propan-2-yl)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(propan-2-yl)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(propan-2-yl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 58795997) is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(propan-2-yl)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(propan-2-yl)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(propan-2-yl)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)C(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(propan-2-yl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is JPAUWHBJBUVIPD-PJESVVNQSA-N. The full InChI is InChI=1S/C22H26F3N7O3S/c1-5-32-20(35)15(36-21(32)14(9-26)19(34)28-12-22(23,24)25)10-27-16-7-6-8-17(29-16)30-18(33)11-31(4)13(2)3/h6-8,10,13H,5,11-12H2,1-4H3,(H,28,34)(H2,27,29,30,33)/b15-10+,21-14-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(propan-2-yl)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(propan-2-yl)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 525.56 g/mol, XLogP of 0.81, 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-[methyl(propan-2-yl)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 58795997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).