(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide

C19H16FN3O3S — CID 665722

IUPAC(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
SMILESCCC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C19H16FN3O3S/c1-2-16-18(25)23(13-7-5-12(20)6-8-13)19(27-16)15(10-21)17(24)22-11-14-4-3-9-26-14/h3-9,16H,2,11H2,1H3,(H,22,24)/b19-15+
InChIKeyRILKQBAOQOJBFI-XDJHFCHBSA-N
MW385.42 g/mol
LogP3.33
Rot. Bonds5

About (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide

(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide (PubChem CID 665722) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
PubChem CID665722
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
SMILESCCC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C19H16FN3O3S/c1-2-16-18(25)23(13-7-5-12(20)6-8-13)19(27-16)15(10-21)17(24)22-11-14-4-3-9-26-14/h3-9,16H,2,11H2,1H3,(H,22,24)/b19-15+
InChIKeyRILKQBAOQOJBFI-XDJHFCHBSA-N
XLogP3.33
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide (CID 665722) is (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is CCC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is RILKQBAOQOJBFI-XDJHFCHBSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-2-16-18(25)23(13-7-5-12(20)6-8-13)19(27-16)15(10-21)17(24)22-11-14-4-3-9-26-14/h3-9,16H,2,11H2,1H3,(H,22,24)/b19-15+.
What are the key properties of (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 385.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 665722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).