(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione

C21H19Br2NO3S — CID 126015895

About (5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 126015895) has the molecular formula C21H19Br2NO3S and a molecular weight of 525.26 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126015895
• Molecular Formula: C21H19Br2NO3S
• Molecular Weight: 525.26 g/mol
• Exact Mass: 522.95
• IUPAC Name: (5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)C1=O
• InChI: InChI=1S/C21H19Br2NO3S/c1-3-13(2)24-20(25)19(28-21(24)26)11-15-10-17(23)8-9-18(15)27-12-14-4-6-16(22)7-5-14/h4-11,13H,3,12H2,1-2H3/b19-11+/t13-/m0/s1
• InChIKey: DAQPSHDLIZZPMJ-MDBUFAAASA-N
• XLogP: 6.63
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.26
LogP ≤ 5	6.63
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-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione (CID 126015895) is (5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione is CC[C@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)C1=O.

What is the InChIKey of (5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione?

The InChIKey is DAQPSHDLIZZPMJ-MDBUFAAASA-N. The full InChI is InChI=1S/C21H19Br2NO3S/c1-3-13(2)24-20(25)19(28-21(24)26)11-15-10-17(23)8-9-18(15)27-12-14-4-6-16(22)7-5-14/h4-11,13H,3,12H2,1-2H3/b19-11+/t13-/m0/s1.

What are the key properties of (5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 525.26 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126015895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).