(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C31H31N3O5S — CID 108707422

About (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108707422) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108707422
• Molecular Formula: C31H31N3O5S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.20
• IUPAC Name: (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccc(N(C)C)cc2)c(OCC)c1
• InChI: InChI=1S/C31H31N3O5S/c1-6-38-21-13-14-22(24(17-21)39-7-2)28(35)26-27(19-9-11-20(12-10-19)33(4)5)34(30(37)29(26)36)31-32-23-15-8-18(3)16-25(23)40-31/h8-17,27,35H,6-7H2,1-5H3/b28-26+
• InChIKey: ZFERKUSQMISTTJ-BYCLXTJYSA-N
• XLogP: 6.09
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 108707422) is (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccc(N(C)C)cc2)c(OCC)c1.

What is the InChIKey of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is ZFERKUSQMISTTJ-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-6-38-21-13-14-22(24(17-21)39-7-2)28(35)26-27(19-9-11-20(12-10-19)33(4)5)34(30(37)29(26)36)31-32-23-15-8-18(3)16-25(23)40-31/h8-17,27,35H,6-7H2,1-5H3/b28-26+.

What are the key properties of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 557.67 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108707422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).