5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one

C31H21FN4OS — CID 3444833

IUPAC5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one
SMILESO=C1N=C(Nc2ccc(F)cc2)C(=Cc2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)S1
InChIInChI=1S/C31H21FN4OS/c32-24-13-15-25(16-14-24)33-30-29(38-31(37)34-30)19-21-11-17-26(18-12-21)36-28(23-9-5-2-6-10-23)20-27(35-36)22-7-3-1-4-8-22/h1-20H,(H,33,34,37)
InChIKeySXIWSMPJMTZTIE-UHFFFAOYSA-N
MW516.60 g/mol
LogP8.06
Rot. Bonds5

About 5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one

5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one (PubChem CID 3444833) has the molecular formula C31H21FN4OS and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one
PubChem CID3444833
Molecular FormulaC31H21FN4OS
Molecular Weight516.60 g/mol
Exact Mass516.14
IUPAC Name5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one
SMILESO=C1N=C(Nc2ccc(F)cc2)C(=Cc2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)S1
InChIInChI=1S/C31H21FN4OS/c32-24-13-15-25(16-14-24)33-30-29(38-31(37)34-30)19-21-11-17-26(18-12-21)36-28(23-9-5-2-6-10-23)20-27(35-36)22-7-3-1-4-8-22/h1-20H,(H,33,34,37)
InChIKeySXIWSMPJMTZTIE-UHFFFAOYSA-N
XLogP8.06
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-1,5-diphenylpyrazole
CID 14978147
1,3,5-triphenylpyrazole
CID 626614
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CID 3444935
4-[1-(4-aminophenyl)-3-phenylpyrazol-5-yl]aniline
CID 71342425
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3444753
1-(4-fluorophenyl)-3-(2-methoxyphenyl)-5-phenylpyrazole
CID 71568811
N-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N,4-diphenylaniline
CID 59500037
4-(3,5-diphenylpyrazol-1-yl)benzenesulfonamide
CID 3878623
1,5-bis[4-(3,5-diphenylpyrazol-1-yl)phenyl]-2,6-diphenylpyrrolo[2,3-f]indole
CID 71016751
5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
CID 54568096
(5Z)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18807059
(5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one
CID 50740811

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one?
The IUPAC name of 5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one (CID 3444833) is 5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one.
What is the SMILES notation for 5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one?
The canonical SMILES for 5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one is O=C1N=C(Nc2ccc(F)cc2)C(=Cc2ccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)cc2)S1.
What is the InChIKey of 5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one?
The InChIKey is SXIWSMPJMTZTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN4OS/c32-24-13-15-25(16-14-24)33-30-29(38-31(37)34-30)19-21-11-17-26(18-12-21)36-28(23-9-5-2-6-10-23)20-27(35-36)22-7-3-1-4-8-22/h1-20H,(H,33,34,37).
What are the key properties of 5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one?
5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one has a molecular weight of 516.60 g/mol, XLogP of 8.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-4-(4-fluoroanilino)-1,3-thiazol-2-one is sourced from PubChem (CID 3444833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).