1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C26H19ClN2O4S — CID 4627685

About 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4627685) has the molecular formula C26H19ClN2O4S and a molecular weight of 490.97 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4627685
• Molecular Formula: C26H19ClN2O4S
• Molecular Weight: 490.97 g/mol
• Exact Mass: 490.08
• IUPAC Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)c1
• InChI: InChI=1S/C26H19ClN2O4S/c1-2-33-18-10-6-9-16(13-18)22-21(23(30)15-7-4-3-5-8-15)24(31)25(32)29(22)26-28-19-12-11-17(27)14-20(19)34-26/h3-14,22,30H,2H2,1H3
• InChIKey: MLHYJZXBOSCWEC-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.97
LogP ≤ 5	5.97
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 4627685) is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)c1.

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

The InChIKey is MLHYJZXBOSCWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O4S/c1-2-33-18-10-6-9-16(13-18)22-21(23(30)15-7-4-3-5-8-15)24(31)25(32)29(22)26-28-19-12-11-17(27)14-20(19)34-26/h3-14,22,30H,2H2,1H3.

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

1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 490.97 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4627685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).