(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C21H18BrNO4S — CID 126079792

About (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126079792) has the molecular formula C21H18BrNO4S and a molecular weight of 460.35 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126079792
• Molecular Formula: C21H18BrNO4S
• Molecular Weight: 460.35 g/mol
• Exact Mass: 459.01
• IUPAC Name: (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• SMILES: C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O
• InChI: InChI=1S/C21H18BrNO4S/c1-3-9-23-20(24)18(28-21(23)25)12-15-10-16(22)19(17(11-15)26-2)27-13-14-7-5-4-6-8-14/h3-8,10-12H,1,9,13H2,2H3/b18-12+
• InChIKey: MXPBIWAGHHTGTJ-LDADJPATSA-N
• XLogP: 5.26
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.35
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126079792) is (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O.

What is the InChIKey of (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The InChIKey is MXPBIWAGHHTGTJ-LDADJPATSA-N. The full InChI is InChI=1S/C21H18BrNO4S/c1-3-9-23-20(24)18(28-21(23)25)12-15-10-16(22)19(17(11-15)26-2)27-13-14-7-5-4-6-8-14/h3-8,10-12H,1,9,13H2,2H3/b18-12+.

What are the key properties of (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 460.35 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126079792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).