(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C21H19Cl2NO3S — CID 40977242

About (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 40977242) has the molecular formula C21H19Cl2NO3S and a molecular weight of 436.36 g/mol. Its IUPAC name is (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 40977242
• Molecular Formula: C21H19Cl2NO3S
• Molecular Weight: 436.36 g/mol
• Exact Mass: 435.05
• IUPAC Name: (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(Cc2c(Cl)cccc2Cl)C1=O
• InChI: InChI=1S/C21H19Cl2NO3S/c1-3-13(2)27-18-10-5-4-7-14(18)11-19-20(25)24(21(26)28-19)12-15-16(22)8-6-9-17(15)23/h4-11,13H,3,12H2,1-2H3/b19-11+/t13-/m1/s1
• InChIKey: HGPNYHNXMXCPQB-OTGIAGGSSA-N
• XLogP: 6.41
• 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	436.36
LogP ≤ 5	6.41
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-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 40977242) is (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(Cc2c(Cl)cccc2Cl)C1=O.

What is the InChIKey of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is HGPNYHNXMXCPQB-OTGIAGGSSA-N. The full InChI is InChI=1S/C21H19Cl2NO3S/c1-3-13(2)27-18-10-5-4-7-14(18)11-19-20(25)24(21(26)28-19)12-15-16(22)8-6-9-17(15)23/h4-11,13H,3,12H2,1-2H3/b19-11+/t13-/m1/s1.

What are the key properties of (5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 436.36 g/mol, XLogP of 6.41, 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-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 40977242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).