(5E)-3-[(2-bromophenyl)methyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione

C22H16BrNO3S — CID 124667534

About (5E)-3-[(2-bromophenyl)methyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-bromophenyl)methyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667534) has the molecular formula C22H16BrNO3S and a molecular weight of 454.35 g/mol. Its IUPAC name is (5E)-3-[(2-bromophenyl)methyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-bromophenyl)methyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667534
• Molecular Formula: C22H16BrNO3S
• Molecular Weight: 454.35 g/mol
• Exact Mass: 453.00
• IUPAC Name: (5E)-3-[(2-bromophenyl)methyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c2ccccc12
• InChI: InChI=1S/C22H16BrNO3S/c1-27-19-11-10-14(16-7-3-4-8-17(16)19)12-20-21(25)24(22(26)28-20)13-15-6-2-5-9-18(15)23/h2-12H,13H2,1H3/b20-12+
• InChIKey: VIZUBWJMHAGLDJ-UDWIEESQSA-N
• XLogP: 5.85
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.35
LogP ≤ 5	5.85
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)-3-[(2-bromophenyl)methyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-bromophenyl)methyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 124667534) is (5E)-3-[(2-bromophenyl)methyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-bromophenyl)methyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c2ccccc12.

What is the InChIKey of (5E)-3-[(2-bromophenyl)methyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is VIZUBWJMHAGLDJ-UDWIEESQSA-N. The full InChI is InChI=1S/C22H16BrNO3S/c1-27-19-11-10-14(16-7-3-4-8-17(16)19)12-20-21(25)24(22(26)28-20)13-15-6-2-5-9-18(15)23/h2-12H,13H2,1H3/b20-12+.

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

(5E)-3-[(2-bromophenyl)methyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 454.35 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-bromophenyl)methyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).