(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide

C22H20FN3O2S — CID 18874984

IUPAC(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
SMILESCNC(=O)/C(C#N)=C1\SC(Cc2ccc(F)cc2)C(=O)N1c1ccc(C)c(C)c1
InChIInChI=1S/C22H20FN3O2S/c1-13-4-9-17(10-14(13)2)26-21(28)19(11-15-5-7-16(23)8-6-15)29-22(26)18(12-24)20(27)25-3/h4-10,19H,11H2,1-3H3,(H,25,27)/b22-18-
InChIKeyXQXQOQADMBDTOU-PYCFMQQDSA-N
MW409.49 g/mol
LogP3.61
Rot. Bonds4

About (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide

(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide (PubChem CID 18874984) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
PubChem CID18874984
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
SMILESCNC(=O)/C(C#N)=C1\SC(Cc2ccc(F)cc2)C(=O)N1c1ccc(C)c(C)c1
InChIInChI=1S/C22H20FN3O2S/c1-13-4-9-17(10-14(13)2)26-21(28)19(11-15-5-7-16(23)8-6-15)29-22(26)18(12-24)20(27)25-3/h4-10,19H,11H2,1-3H3,(H,25,27)/b22-18-
InChIKeyXQXQOQADMBDTOU-PYCFMQQDSA-N
XLogP3.61
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The IUPAC name of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide (CID 18874984) is (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The canonical SMILES for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide is CNC(=O)/C(C#N)=C1\SC(Cc2ccc(F)cc2)C(=O)N1c1ccc(C)c(C)c1.
What is the InChIKey of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The InChIKey is XQXQOQADMBDTOU-PYCFMQQDSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-13-4-9-17(10-14(13)2)26-21(28)19(11-15-5-7-16(23)8-6-15)29-22(26)18(12-24)20(27)25-3/h4-10,19H,11H2,1-3H3,(H,25,27)/b22-18-.
What are the key properties of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide has a molecular weight of 409.49 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide is sourced from PubChem (CID 18874984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).