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

C26H19IN2O4S — CID 5121033

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

4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 5121033) has the molecular formula C26H19IN2O4S and a molecular weight of 582.42 g/mol. Its IUPAC name is 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 5121033
• Molecular Formula: C26H19IN2O4S
• Molecular Weight: 582.42 g/mol
• Exact Mass: 582.01
• IUPAC Name: 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccc(I)cc2)c1
• InChI: InChI=1S/C26H19IN2O4S/c1-14-6-11-19-20(12-14)34-26(28-19)29-22(15-7-9-17(27)10-8-15)21(24(31)25(29)32)23(30)16-4-3-5-18(13-16)33-2/h3-13,22,30H,1-2H3
• InChIKey: KNSUUHZZXRKHCI-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.42
LogP ≤ 5	5.84
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 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 5121033) is 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccc(I)cc2)c1.

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

The InChIKey is KNSUUHZZXRKHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19IN2O4S/c1-14-6-11-19-20(12-14)34-26(28-19)29-22(15-7-9-17(27)10-8-15)21(24(31)25(29)32)23(30)16-4-3-5-18(13-16)33-2/h3-13,22,30H,1-2H3.

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

4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 582.42 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-iodophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5121033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).