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

C21H21BrN2O2S — CID 126154923

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

(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126154923) has the molecular formula C21H21BrN2O2S and a molecular weight of 445.38 g/mol. Its IUPAC name is (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126154923
• Molecular Formula: C21H21BrN2O2S
• Molecular Weight: 445.38 g/mol
• Exact Mass: 444.05
• IUPAC Name: (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cccn2-c2cccc(Br)c2)C(=O)N1CC1CCCCC1
• InChI: InChI=1S/C21H21BrN2O2S/c22-16-8-4-9-17(12-16)23-11-5-10-18(23)13-19-20(25)24(21(26)27-19)14-15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7,14H2/b19-13+
• InChIKey: ZBPQKLJBQGGQPC-CPNJWEJPSA-N
• XLogP: 5.86
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.38
LogP ≤ 5	5.86
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)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (CID 126154923) is (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccn2-c2cccc(Br)c2)C(=O)N1CC1CCCCC1.

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

The InChIKey is ZBPQKLJBQGGQPC-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H21BrN2O2S/c22-16-8-4-9-17(12-16)23-11-5-10-18(23)13-19-20(25)24(21(26)27-19)14-15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7,14H2/b19-13+.

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

(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 445.38 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126154923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).