(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C28H23IN2O4S — CID 6308120

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

(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6308120) has the molecular formula C28H23IN2O4S and a molecular weight of 610.47 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6308120
• Molecular Formula: C28H23IN2O4S
• Molecular Weight: 610.47 g/mol
• Exact Mass: 610.04
• IUPAC Name: (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccc(I)cc2)c1
• InChI: InChI=1S/C28H23IN2O4S/c1-3-13-35-20-6-4-5-18(15-20)25(32)23-24(17-8-10-19(29)11-9-17)31(27(34)26(23)33)28-30-21-12-7-16(2)14-22(21)36-28/h4-12,14-15,24,32H,3,13H2,1-2H3/b25-23+
• InChIKey: LSJGNBWHWGQIER-WJTDDFOZSA-N
• XLogP: 6.62
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.47
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6308120) is (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccc(I)cc2)c1.

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

The InChIKey is LSJGNBWHWGQIER-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H23IN2O4S/c1-3-13-35-20-6-4-5-18(15-20)25(32)23-24(17-8-10-19(29)11-9-17)31(27(34)26(23)33)28-30-21-12-7-16(2)14-22(21)36-28/h4-12,14-15,24,32H,3,13H2,1-2H3/b25-23+.

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

(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 610.47 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6308120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).