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

C21H20ClNO3S — CID 124663566

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

(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124663566) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124663566
• Molecular Formula: C21H20ClNO3S
• Molecular Weight: 401.92 g/mol
• Exact Mass: 401.09
• IUPAC Name: (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C21H20ClNO3S/c1-3-14(2)26-18-7-5-4-6-16(18)12-19-20(24)23(21(25)27-19)13-15-8-10-17(22)11-9-15/h4-12,14H,3,13H2,1-2H3/b19-12+/t14-/m1/s1
• InChIKey: ZLGUFPDEIZGIIG-ONDHQXCVSA-N
• XLogP: 5.75
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.92
LogP ≤ 5	5.75
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-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124663566) is (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2)C1=O.

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

The InChIKey is ZLGUFPDEIZGIIG-ONDHQXCVSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-3-14(2)26-18-7-5-4-6-16(18)12-19-20(24)23(21(25)27-19)13-15-8-10-17(22)11-9-15/h4-12,14H,3,13H2,1-2H3/b19-12+/t14-/m1/s1.

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

(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 401.92 g/mol, XLogP of 5.75, 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-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124663566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).