(5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one

C20H21FN4O2S — CID 1202686

IUPAC(5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCC/N=C1\S/C(=C/c2cn(C(=O)CC)nc2-c2ccc(F)cc2)C(=O)N1CC
InChIInChI=1S/C20H21FN4O2S/c1-4-17(26)25-12-14(18(23-25)13-7-9-15(21)10-8-13)11-16-19(27)24(6-3)20(28-16)22-5-2/h7-12H,4-6H2,1-3H3/b16-11+,22-20-
InChIKeyUSOOYURVMDWAKE-PLLPUHJQSA-N
MW400.48 g/mol
LogP4.05
Rot. Bonds5

About (5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 1202686) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is (5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID1202686
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name(5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCC/N=C1\S/C(=C/c2cn(C(=O)CC)nc2-c2ccc(F)cc2)C(=O)N1CC
InChIInChI=1S/C20H21FN4O2S/c1-4-17(26)25-12-14(18(23-25)13-7-9-15(21)10-8-13)11-16-19(27)24(6-3)20(28-16)22-5-2/h7-12H,4-6H2,1-3H3/b16-11+,22-20-
InChIKeyUSOOYURVMDWAKE-PLLPUHJQSA-N
XLogP4.05
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (CID 1202686) is (5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is CC/N=C1\S/C(=C/c2cn(C(=O)CC)nc2-c2ccc(F)cc2)C(=O)N1CC.
What is the InChIKey of (5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is USOOYURVMDWAKE-PLLPUHJQSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-4-17(26)25-12-14(18(23-25)13-7-9-15(21)10-8-13)11-16-19(27)24(6-3)20(28-16)22-5-2/h7-12H,4-6H2,1-3H3/b16-11+,22-20-.
What are the key properties of (5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
(5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 400.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-2-ethylimino-5-[[3-(4-fluorophenyl)-1-propanoylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1202686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).