(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H14FN3OS2 — CID 2139084

IUPAC(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)NC2=O)cc1F
InChIInChI=1S/C20H14FN3OS2/c1-12-7-8-13(9-16(12)21)18-14(10-17-19(25)22-20(26)27-17)11-24(23-18)15-5-3-2-4-6-15/h2-11H,1H3,(H,22,25,26)/b17-10-
InChIKeyOJZSMSGONYBLAK-YVLHZVERSA-N
MW395.48 g/mol
LogP4.48
Rot. Bonds3

About (5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2139084) has the molecular formula C20H14FN3OS2 and a molecular weight of 395.48 g/mol. Its IUPAC name is (5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2139084
Molecular FormulaC20H14FN3OS2
Molecular Weight395.48 g/mol
Exact Mass395.06
IUPAC Name(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)NC2=O)cc1F
InChIInChI=1S/C20H14FN3OS2/c1-12-7-8-13(9-16(12)21)18-14(10-17-19(25)22-20(26)27-17)11-24(23-18)15-5-3-2-4-6-15/h2-11H,1H3,(H,22,25,26)/b17-10-
InChIKeyOJZSMSGONYBLAK-YVLHZVERSA-N
XLogP4.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

((5Z)-5-((1,3-Diphenyl-1H-pyrazol-4-YL)methylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-YL)acetic acid
CID 5906152
2-[(5Z)-5-{[1,3-bis(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 24797013
5-((1,3-Diphenyl-1H-pyrazol-4-yl)methylene)-2-mercaptothiazol-4(5H)-one
CID 1526878
2-[(5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6108879
US11649231, Example 1-1K
CID 9027736
US11649231, Example 1-37
CID 150647632
US11649231, Example 1-8
CID 151182491
2-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1526715
N,N-dimethyl-3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 1624667
(5Z)-5-{[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-1,3-thiazolidine-2,4-dione
CID 2001823
(5Z)-3-ethyl-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2316502
(5E)-3-ethyl-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2316503

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2139084) is (5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)NC2=O)cc1F.
What is the InChIKey of (5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OJZSMSGONYBLAK-YVLHZVERSA-N. The full InChI is InChI=1S/C20H14FN3OS2/c1-12-7-8-13(9-16(12)21)18-14(10-17-19(25)22-20(26)27-17)11-24(23-18)15-5-3-2-4-6-15/h2-11H,1H3,(H,22,25,26)/b17-10-.
What are the key properties of (5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 395.48 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2139084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).