(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C27H20Cl2N2O4S — CID 108715124

About (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108715124) has the molecular formula C27H20Cl2N2O4S and a molecular weight of 539.44 g/mol. Its IUPAC name is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108715124
• Molecular Formula: C27H20Cl2N2O4S
• Molecular Weight: 539.44 g/mol
• Exact Mass: 538.05
• IUPAC Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccc(C)c2)c1
• InChI: InChI=1S/C27H20Cl2N2O4S/c1-3-35-17-8-9-19(29)18(13-17)24(32)22-23(15-6-4-5-14(2)11-15)31(26(34)25(22)33)27-30-20-10-7-16(28)12-21(20)36-27/h4-13,23,32H,3H2,1-2H3/b24-22+
• InChIKey: FXXKULWDHSPOTD-ZNTNEXAZSA-N
• XLogP: 6.94
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	6.94
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-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108715124) is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccc(C)c2)c1.

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

The InChIKey is FXXKULWDHSPOTD-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H20Cl2N2O4S/c1-3-35-17-8-9-19(29)18(13-17)24(32)22-23(15-6-4-5-14(2)11-15)31(26(34)25(22)33)27-30-20-10-7-16(28)12-21(20)36-27/h4-13,23,32H,3H2,1-2H3/b24-22+.

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 539.44 g/mol, XLogP of 6.94, 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-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).