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

C21H19ClFNO3S — CID 124667558

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

(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124667558) has the molecular formula C21H19ClFNO3S and a molecular weight of 419.91 g/mol. Its IUPAC name is (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667558
• Molecular Formula: C21H19ClFNO3S
• Molecular Weight: 419.91 g/mol
• Exact Mass: 419.08
• IUPAC Name: (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(Cc2ccc(F)cc2Cl)C1=O
• InChI: InChI=1S/C21H19ClFNO3S/c1-3-13(2)27-18-7-5-4-6-14(18)10-19-20(25)24(21(26)28-19)12-15-8-9-16(23)11-17(15)22/h4-11,13H,3,12H2,1-2H3/b19-10+/t13-/m1/s1
• InChIKey: GRHVVGJDTARGAL-BUESGFEBSA-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 (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124667558) is (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(Cc2ccc(F)cc2Cl)C1=O.

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

The InChIKey is GRHVVGJDTARGAL-BUESGFEBSA-N. The full InChI is InChI=1S/C21H19ClFNO3S/c1-3-13(2)27-18-7-5-4-6-14(18)10-19-20(25)24(21(26)28-19)12-15-8-9-16(23)11-17(15)22/h4-11,13H,3,12H2,1-2H3/b19-10+/t13-/m1/s1.

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

(5E)-5-[[2-[(2R)-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 (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).