5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one

C23H20BrN3O2S — CID 4646111

About 5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one

5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 4646111) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is 5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 4646111
• Molecular Formula: C23H20BrN3O2S
• Molecular Weight: 482.40 g/mol
• Exact Mass: 481.05
• IUPAC Name: 5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)C(=Cc2cccn2-c2ccc(Br)cc2)S/C1=N\c1ccccc1
• InChI: InChI=1S/C23H20BrN3O2S/c1-29-15-14-27-22(28)21(30-23(27)25-18-6-3-2-4-7-18)16-20-8-5-13-26(20)19-11-9-17(24)10-12-19/h2-13,16H,14-15H2,1H3/b21-16?,25-23-
• InChIKey: ZUIKHOKSZMRPIC-GJCRLUMSSA-N
• XLogP: 5.49
• TPSA: 46.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.40
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 4646111) is 5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one is COCCN1C(=O)C(=Cc2cccn2-c2ccc(Br)cc2)S/C1=N\c1ccccc1.

What is the InChIKey of 5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is ZUIKHOKSZMRPIC-GJCRLUMSSA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c1-29-15-14-27-22(28)21(30-23(27)25-18-6-3-2-4-7-18)16-20-8-5-13-26(20)19-11-9-17(24)10-12-19/h2-13,16H,14-15H2,1H3/b21-16?,25-23-.

What are the key properties of 5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?

5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 482.40 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4646111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).