(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C21H19ClFNO3S — CID 124546401

About (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124546401) has the molecular formula C21H19ClFNO3S and a molecular weight of 419.91 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124546401
• Molecular Formula: C21H19ClFNO3S
• Molecular Weight: 419.91 g/mol
• Exact Mass: 419.08
• IUPAC Name: (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1
• InChI: InChI=1S/C21H19ClFNO3S/c1-3-13(2)27-17-8-4-14(5-9-17)10-19-20(25)24(21(26)28-19)12-15-6-7-16(23)11-18(15)22/h4-11,13H,3,12H2,1-2H3/b19-10-/t13-/m0/s1
• InChIKey: SDSZJARSKWQJGO-GJUHEBOISA-N
• XLogP: 5.89
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.91
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124546401) is (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1.

What is the InChIKey of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is SDSZJARSKWQJGO-GJUHEBOISA-N. The full InChI is InChI=1S/C21H19ClFNO3S/c1-3-13(2)27-17-8-4-14(5-9-17)10-19-20(25)24(21(26)28-19)12-15-6-7-16(23)11-18(15)22/h4-11,13H,3,12H2,1-2H3/b19-10-/t13-/m0/s1.

What are the key properties of (5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 419.91 g/mol, XLogP of 5.89, 6 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]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124546401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).