(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide

C20H24FN5O3S — CID 58796133

IUPAC(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NCCOC)c2)s/c1=C(/C#N)C(=O)NCCF
InChIInChI=1S/C20H24FN5O3S/c1-3-26-19(28)17(30-20(26)16(12-22)18(27)24-8-7-21)13-25-15-6-4-5-14(11-15)23-9-10-29-2/h4-6,11,13,23,25H,3,7-10H2,1-2H3,(H,24,27)/b17-13+,20-16-
InChIKeySLSXJAHXXPHLQR-GNHVOERASA-N
MW433.51 g/mol
LogP0.60
Rot. Bonds10

About (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide

(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide (PubChem CID 58796133) has the molecular formula C20H24FN5O3S and a molecular weight of 433.51 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide
PubChem CID58796133
Molecular FormulaC20H24FN5O3S
Molecular Weight433.51 g/mol
Exact Mass433.16
IUPAC Name(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NCCOC)c2)s/c1=C(/C#N)C(=O)NCCF
InChIInChI=1S/C20H24FN5O3S/c1-3-26-19(28)17(30-20(26)16(12-22)18(27)24-8-7-21)13-25-15-6-4-5-14(11-15)23-9-10-29-2/h4-6,11,13,23,25H,3,7-10H2,1-2H3,(H,24,27)/b17-13+,20-16-
InChIKeySLSXJAHXXPHLQR-GNHVOERASA-N
XLogP0.60
TPSA108.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide (CID 58796133) is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide is CCn1c(=O)/c(=C\Nc2cccc(NCCOC)c2)s/c1=C(/C#N)C(=O)NCCF.
What is the InChIKey of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide?
The InChIKey is SLSXJAHXXPHLQR-GNHVOERASA-N. The full InChI is InChI=1S/C20H24FN5O3S/c1-3-26-19(28)17(30-20(26)16(12-22)18(27)24-8-7-21)13-25-15-6-4-5-14(11-15)23-9-10-29-2/h4-6,11,13,23,25H,3,7-10H2,1-2H3,(H,24,27)/b17-13+,20-16-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide?
(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide has a molecular weight of 433.51 g/mol, XLogP of 0.60, 10 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-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide is sourced from PubChem (CID 58796133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).