5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C28H23BrN2O5S — CID 3416215

About 5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3416215) has the molecular formula C28H23BrN2O5S and a molecular weight of 579.47 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3416215
• Molecular Formula: C28H23BrN2O5S
• Molecular Weight: 579.47 g/mol
• Exact Mass: 578.05
• IUPAC Name: 5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2cccc(Br)c2)cc1
• InChI: InChI=1S/C28H23BrN2O5S/c1-3-13-36-19-9-7-16(8-10-19)25(32)23-24(17-5-4-6-18(29)14-17)31(27(34)26(23)33)28-30-21-12-11-20(35-2)15-22(21)37-28/h4-12,14-15,24,32H,3,13H2,1-2H3
• InChIKey: ODNRFZDHOLQKCI-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.47
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 3416215) is 5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2cccc(Br)c2)cc1.

What is the InChIKey of 5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is ODNRFZDHOLQKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O5S/c1-3-13-36-19-9-7-16(8-10-19)25(32)23-24(17-5-4-6-18(29)14-17)31(27(34)26(23)33)28-30-21-12-11-20(35-2)15-22(21)37-28/h4-12,14-15,24,32H,3,13H2,1-2H3.

What are the key properties of 5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 579.47 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3416215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).