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

C17H20FN3OS — CID 3952890

IUPAC5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1\SC(=Cc2cc(F)c(N3CCCC3)cc2C)C(=O)N1C
InChIInChI=1S/C17H20FN3OS/c1-11-8-14(21-6-4-5-7-21)13(18)9-12(11)10-15-16(22)20(3)17(19-2)23-15/h8-10H,4-7H2,1-3H3/b15-10?,19-17-
InChIKeyNINHVRXSLYXSEN-JSHZVNAASA-N
MW333.43 g/mol
LogP3.27
Rot. Bonds2

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

5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 3952890) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
PubChem CID3952890
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1\SC(=Cc2cc(F)c(N3CCCC3)cc2C)C(=O)N1C
InChIInChI=1S/C17H20FN3OS/c1-11-8-14(21-6-4-5-7-21)13(18)9-12(11)10-15-16(22)20(3)17(19-2)23-15/h8-10H,4-7H2,1-3H3/b15-10?,19-17-
InChIKeyNINHVRXSLYXSEN-JSHZVNAASA-N
XLogP3.27
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.27
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 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (CID 3952890) is 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is C/N=C1\SC(=Cc2cc(F)c(N3CCCC3)cc2C)C(=O)N1C.
What is the InChIKey of 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The InChIKey is NINHVRXSLYXSEN-JSHZVNAASA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-11-8-14(21-6-4-5-7-21)13(18)9-12(11)10-15-16(22)20(3)17(19-2)23-15/h8-10H,4-7H2,1-3H3/b15-10?,19-17-.
What are the key properties of 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 333.43 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3952890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).