5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

C21H19ClFN3OS — CID 4568470

IUPAC5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(Cc2ccc(Cl)cc2)SC1=NNC(=C)c1ccc(F)cc1
InChIInChI=1S/C21H19ClFN3OS/c1-3-12-26-20(27)19(13-15-4-8-17(22)9-5-15)28-21(26)25-24-14(2)16-6-10-18(23)11-7-16/h3-11,19,24H,1-2,12-13H2
InChIKeyPUBRDPFTUAXDGZ-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.68
Rot. Bonds7

About 5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 4568470) has the molecular formula C21H19ClFN3OS and a molecular weight of 415.92 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID4568470
Molecular FormulaC21H19ClFN3OS
Molecular Weight415.92 g/mol
Exact Mass415.09
IUPAC Name5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(Cc2ccc(Cl)cc2)SC1=NNC(=C)c1ccc(F)cc1
InChIInChI=1S/C21H19ClFN3OS/c1-3-12-26-20(27)19(13-15-4-8-17(22)9-5-15)28-21(26)25-24-14(2)16-6-10-18(23)11-7-16/h3-11,19,24H,1-2,12-13H2
InChIKeyPUBRDPFTUAXDGZ-UHFFFAOYSA-N
XLogP4.68
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 4568470) is 5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(Cc2ccc(Cl)cc2)SC1=NNC(=C)c1ccc(F)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is PUBRDPFTUAXDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3OS/c1-3-12-26-20(27)19(13-15-4-8-17(22)9-5-15)28-21(26)25-24-14(2)16-6-10-18(23)11-7-16/h3-11,19,24H,1-2,12-13H2.
What are the key properties of 5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 415.92 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethenylhydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 4568470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).