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

C31H31N3O4S — CID 6308299

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

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6308299) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6308299
• Molecular Formula: C31H31N3O4S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.20
• IUPAC Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C31H31N3O4S/c1-5-6-16-38-23-9-7-8-21(18-23)28(35)26-27(20-11-13-22(14-12-20)33(3)4)34(30(37)29(26)36)31-32-24-15-10-19(2)17-25(24)39-31/h7-15,17-18,27,35H,5-6,16H2,1-4H3/b28-26+
• InChIKey: ZNZLMCDYBYQSSU-BYCLXTJYSA-N
• XLogP: 6.48
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	6.48
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-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6308299) is (4E)-4-[(3-butoxyphenyl)-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-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccc(N(C)C)cc2)c1.

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

The InChIKey is ZNZLMCDYBYQSSU-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-5-6-16-38-23-9-7-8-21(18-23)28(35)26-27(20-11-13-22(14-12-20)33(3)4)34(30(37)29(26)36)31-32-24-15-10-19(2)17-25(24)39-31/h7-15,17-18,27,35H,5-6,16H2,1-4H3/b28-26+.

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

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 541.67 g/mol, XLogP of 6.48, 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-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6308299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).