3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one

C19H24FN3OS — CID 4040792

IUPAC3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC/N=C1\SC(=Cc2cc(F)c(N3CCCC3)cc2C)C(=O)N1CC
InChIInChI=1S/C19H24FN3OS/c1-4-21-19-23(5-2)18(24)17(25-19)12-14-11-15(20)16(10-13(14)3)22-8-6-7-9-22/h10-12H,4-9H2,1-3H3/b17-12?,21-19-
InChIKeyCZLQINBSXBGBOD-IQGNXTSKSA-N
MW361.49 g/mol
LogP4.05
Rot. Bonds4

About 3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one

3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4040792) has the molecular formula C19H24FN3OS and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID4040792
Molecular FormulaC19H24FN3OS
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC Name3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC/N=C1\SC(=Cc2cc(F)c(N3CCCC3)cc2C)C(=O)N1CC
InChIInChI=1S/C19H24FN3OS/c1-4-21-19-23(5-2)18(24)17(25-19)12-14-11-15(20)16(10-13(14)3)22-8-6-7-9-22/h10-12H,4-9H2,1-3H3/b17-12?,21-19-
InChIKeyCZLQINBSXBGBOD-IQGNXTSKSA-N
XLogP4.05
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 4040792) is 3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is CC/N=C1\SC(=Cc2cc(F)c(N3CCCC3)cc2C)C(=O)N1CC.
What is the InChIKey of 3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is CZLQINBSXBGBOD-IQGNXTSKSA-N. The full InChI is InChI=1S/C19H24FN3OS/c1-4-21-19-23(5-2)18(24)17(25-19)12-14-11-15(20)16(10-13(14)3)22-8-6-7-9-22/h10-12H,4-9H2,1-3H3/b17-12?,21-19-.
What are the key properties of 3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 361.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-ethylimino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4040792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).