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

C32H33N3O4S — CID 6122737

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

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6122737) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6122737
• Molecular Formula: C32H33N3O4S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.22
• IUPAC Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C32H33N3O4S/c1-6-7-15-39-24-10-8-9-22(18-24)29(36)26-28(21-11-13-23(14-12-21)34(4)5)35(31(38)30(26)37)32-33-27-20(3)16-19(2)17-25(27)40-32/h8-14,16-18,28,36H,6-7,15H2,1-5H3/b29-26+
• InChIKey: IQZMSTJWBTUTSU-PBBVDAKRSA-N
• XLogP: 6.78
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6122737) is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccc(N(C)C)cc2)c1.

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

The InChIKey is IQZMSTJWBTUTSU-PBBVDAKRSA-N. The full InChI is InChI=1S/C32H33N3O4S/c1-6-7-15-39-24-10-8-9-22(18-24)29(36)26-28(21-11-13-23(14-12-21)34(4)5)35(31(38)30(26)37)32-33-27-20(3)16-19(2)17-25(27)40-32/h8-14,16-18,28,36H,6-7,15H2,1-5H3/b29-26+.

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

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 555.70 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6122737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).