5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one

C26H18FN3O2S — CID 4100877

IUPAC5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=c1sc(=Cc2ccc(F)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C26H18FN3O2S/c1-17-23(25(32)30(28-17)21-10-6-3-7-11-21)26-29(20-8-4-2-5-9-20)24(31)22(33-26)16-18-12-14-19(27)15-13-18/h2-16H,1H3
InChIKeySKTCEKWNTNPRHU-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.44
Rot. Bonds3

About 5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one

5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 4100877) has the molecular formula C26H18FN3O2S and a molecular weight of 455.51 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one
PubChem CID4100877
Molecular FormulaC26H18FN3O2S
Molecular Weight455.51 g/mol
Exact Mass455.11
IUPAC Name5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=c1sc(=Cc2ccc(F)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C26H18FN3O2S/c1-17-23(25(32)30(28-17)21-10-6-3-7-11-21)26-29(20-8-4-2-5-9-20)24(31)22(33-26)16-18-12-14-19(27)15-13-18/h2-16H,1H3
InChIKeySKTCEKWNTNPRHU-UHFFFAOYSA-N
XLogP3.44
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one (CID 4100877) is 5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one is CC1=NN(c2ccccc2)C(=O)C1=c1sc(=Cc2ccc(F)cc2)c(=O)n1-c1ccccc1.
What is the InChIKey of 5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is SKTCEKWNTNPRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O2S/c1-17-23(25(32)30(28-17)21-10-6-3-7-11-21)26-29(20-8-4-2-5-9-20)24(31)22(33-26)16-18-12-14-19(27)15-13-18/h2-16H,1H3.
What are the key properties of 5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one?
5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 455.51 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylidene]-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 4100877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).