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

C23H24BrNO4S — CID 126023077

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

(5E)-5-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 126023077) has the molecular formula C23H24BrNO4S and a molecular weight of 490.42 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126023077
• Molecular Formula: C23H24BrNO4S
• Molecular Weight: 490.42 g/mol
• Exact Mass: 489.06
• IUPAC Name: (5E)-5-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
• SMILES: CC[C@@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(C)c3)cc2Br)C1=O
• InChI: InChI=1S/C23H24BrNO4S/c1-5-15(3)25-22(26)21(30-23(25)27)11-17-10-19(28-4)20(12-18(17)24)29-13-16-8-6-7-14(2)9-16/h6-12,15H,5,13H2,1-4H3/b21-11+/t15-/m1/s1
• InChIKey: UHNDFXGZMUWBRY-UGVMZYNRSA-N
• XLogP: 6.18
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione (CID 126023077) is (5E)-5-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione is CC[C@@H](C)N1C(=O)S/C(=C/c2cc(OC)c(OCc3cccc(C)c3)cc2Br)C1=O.

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

The InChIKey is UHNDFXGZMUWBRY-UGVMZYNRSA-N. The full InChI is InChI=1S/C23H24BrNO4S/c1-5-15(3)25-22(26)21(30-23(25)27)11-17-10-19(28-4)20(12-18(17)24)29-13-16-8-6-7-14(2)9-16/h6-12,15H,5,13H2,1-4H3/b21-11+/t15-/m1/s1.

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

(5E)-5-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 490.42 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126023077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).