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

C14H12FN3O2S — CID 7274204

IUPAC(2Z)-2-cyano-2-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
SMILESCNC(=O)/C(C#N)=C1/NC(=O)[C@@H](Cc2ccc(F)cc2)S1
InChIInChI=1S/C14H12FN3O2S/c1-17-12(19)10(7-16)14-18-13(20)11(21-14)6-8-2-4-9(15)5-3-8/h2-5,11H,6H2,1H3,(H,17,19)(H,18,20)/b14-10-/t11-/m1/s1
InChIKeyKNZXEMZMLSWMHY-UXEDPAHQSA-N
MW305.33 g/mol
LogP1.08
Rot. Bonds3

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

(2Z)-2-cyano-2-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide (PubChem CID 7274204) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
PubChem CID7274204
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name(2Z)-2-cyano-2-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
SMILESCNC(=O)/C(C#N)=C1/NC(=O)[C@@H](Cc2ccc(F)cc2)S1
InChIInChI=1S/C14H12FN3O2S/c1-17-12(19)10(7-16)14-18-13(20)11(21-14)6-8-2-4-9(15)5-3-8/h2-5,11H,6H2,1H3,(H,17,19)(H,18,20)/b14-10-/t11-/m1/s1
InChIKeyKNZXEMZMLSWMHY-UXEDPAHQSA-N
XLogP1.08
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.08
H-Bond Donors ≤ 52
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-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide (CID 7274204) is (2Z)-2-cyano-2-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide is CNC(=O)/C(C#N)=C1/NC(=O)[C@@H](Cc2ccc(F)cc2)S1.
What is the InChIKey of (2Z)-2-cyano-2-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The InChIKey is KNZXEMZMLSWMHY-UXEDPAHQSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c1-17-12(19)10(7-16)14-18-13(20)11(21-14)6-8-2-4-9(15)5-3-8/h2-5,11H,6H2,1H3,(H,17,19)(H,18,20)/b14-10-/t11-/m1/s1.
What are the key properties of (2Z)-2-cyano-2-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
(2Z)-2-cyano-2-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide has a molecular weight of 305.33 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[(5R)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide is sourced from PubChem (CID 7274204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).