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

C21H19ClFN3OS — CID 137137597

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

(5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137137597) has the molecular formula C21H19ClFN3OS and a molecular weight of 415.92 g/mol. Its IUPAC name is (5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137137597
• Molecular Formula: C21H19ClFN3OS
• Molecular Weight: 415.92 g/mol
• Exact Mass: 415.09
• IUPAC Name: (5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(N2CCCC2)c(F)cc1/C=C1\S/C(=N/c2cccc(Cl)c2)NC1=O
• InChI: InChI=1S/C21H19ClFN3OS/c1-13-9-18(26-7-2-3-8-26)17(23)10-14(13)11-19-20(27)25-21(28-19)24-16-6-4-5-15(22)12-16/h4-6,9-12H,2-3,7-8H2,1H3,(H,24,25,27)/b19-11-
• InChIKey: NYNAJZSVRBNZHU-ODLFYWEKSA-N
• XLogP: 5.28
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.92
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137137597) is (5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is Cc1cc(N2CCCC2)c(F)cc1/C=C1\S/C(=N/c2cccc(Cl)c2)NC1=O.

What is the InChIKey of (5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is NYNAJZSVRBNZHU-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H19ClFN3OS/c1-13-9-18(26-7-2-3-8-26)17(23)10-14(13)11-19-20(27)25-21(28-19)24-16-6-4-5-15(22)12-16/h4-6,9-12H,2-3,7-8H2,1H3,(H,24,25,27)/b19-11-.

What are the key properties of (5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 415.92 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3-chlorophenyl)imino-5-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137137597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).