(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one

C21H20ClFN2O2S — CID 126015790

About (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one (PubChem CID 126015790) has the molecular formula C21H20ClFN2O2S and a molecular weight of 418.92 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
• PubChem CID: 126015790
• Molecular Formula: C21H20ClFN2O2S
• Molecular Weight: 418.92 g/mol
• Exact Mass: 418.09
• IUPAC Name: (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
• SMILES: CC[C@H](C)Oc1ccc(/C=C2\S/C(=N/c3cccc(F)c3)N(C)C2=O)cc1Cl
• InChI: InChI=1S/C21H20ClFN2O2S/c1-4-13(2)27-18-9-8-14(10-17(18)22)11-19-20(26)25(3)21(28-19)24-16-7-5-6-15(23)12-16/h5-13H,4H2,1-3H3/b19-11-,24-21+/t13-/m0/s1
• InChIKey: ZFYNITSQRRJBAB-CMGZVLTJSA-N
• XLogP: 5.89
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.92
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one (CID 126015790) is (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one is CC[C@H](C)Oc1ccc(/C=C2\S/C(=N/c3cccc(F)c3)N(C)C2=O)cc1Cl.

What is the InChIKey of (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?

The InChIKey is ZFYNITSQRRJBAB-CMGZVLTJSA-N. The full InChI is InChI=1S/C21H20ClFN2O2S/c1-4-13(2)27-18-9-8-14(10-17(18)22)11-19-20(26)25(3)21(28-19)24-16-7-5-6-15(23)12-16/h5-13H,4H2,1-3H3/b19-11-,24-21+/t13-/m0/s1.

What are the key properties of (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 418.92 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2-(3-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126015790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).