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

C23H19BrN2O2S — CID 1228990

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

3-[(4-bromophenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1228990) has the molecular formula C23H19BrN2O2S and a molecular weight of 467.39 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(4-bromophenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 1228990
• Molecular Formula: C23H19BrN2O2S
• Molecular Weight: 467.39 g/mol
• Exact Mass: 466.04
• IUPAC Name: 3-[(4-bromophenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCn1c(C)c(C=C2SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21
• InChI: InChI=1S/C23H19BrN2O2S/c1-3-12-25-15(2)19(18-6-4-5-7-20(18)25)13-21-22(27)26(23(28)29-21)14-16-8-10-17(24)11-9-16/h3-11,13H,1,12,14H2,2H3
• InChIKey: RSRSRUWXYRIRIL-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.39
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 3-[(4-bromophenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[(4-bromophenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1228990) is 3-[(4-bromophenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is C=CCn1c(C)c(C=C2SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21.

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

The InChIKey is RSRSRUWXYRIRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O2S/c1-3-12-25-15(2)19(18-6-4-5-7-20(18)25)13-21-22(27)26(23(28)29-21)14-16-8-10-17(24)11-9-16/h3-11,13H,1,12,14H2,2H3.

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

3-[(4-bromophenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 467.39 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromophenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1228990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).