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

C30H19ClN2O4S — CID 6118217

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6118217) has the molecular formula C30H19ClN2O4S and a molecular weight of 539.01 g/mol. Its IUPAC name is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6118217
• Molecular Formula: C30H19ClN2O4S
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.08
• IUPAC Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)C(c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccccc1
• InChI: InChI=1S/C30H19ClN2O4S/c31-20-14-15-23-24(17-20)38-30(32-23)33-26(19-10-7-13-22(16-19)37-21-11-5-2-6-12-21)25(28(35)29(33)36)27(34)18-8-3-1-4-9-18/h1-17,26,34H/b27-25+
• InChIKey: FCMWEXXQXNZSEE-IMVLJIQESA-N
• XLogP: 7.37
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	7.37
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 (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 6118217) is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)C(c2cccc(Oc3ccccc3)c2)/C1=C(\O)c1ccccc1.

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

The InChIKey is FCMWEXXQXNZSEE-IMVLJIQESA-N. The full InChI is InChI=1S/C30H19ClN2O4S/c31-20-14-15-23-24(17-20)38-30(32-23)33-26(19-10-7-13-22(16-19)37-21-11-5-2-6-12-21)25(28(35)29(33)36)27(34)18-8-3-1-4-9-18/h1-17,26,34H/b27-25+.

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 539.01 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6118217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).