(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C31H30N2O5S — CID 6120247

About (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6120247) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6120247
• Molecular Formula: C31H30N2O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.19
• IUPAC Name: (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC
• InChI: InChI=1S/C31H30N2O5S/c1-5-6-15-38-23-14-12-21(17-24(23)37-4)27-26(28(34)20-10-7-18(2)8-11-20)29(35)30(36)33(27)31-32-22-13-9-19(3)16-25(22)39-31/h7-14,16-17,27,34H,5-6,15H2,1-4H3/b28-26+
• InChIKey: PPTJCQXIMUFNTF-BYCLXTJYSA-N
• XLogP: 6.73
• TPSA: 88.96 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	542.66
LogP ≤ 5	6.73
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)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6120247) is (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC.

What is the InChIKey of (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is PPTJCQXIMUFNTF-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H30N2O5S/c1-5-6-15-38-23-14-12-21(17-24(23)37-4)27-26(28(34)20-10-7-18(2)8-11-20)29(35)30(36)33(27)31-32-22-13-9-19(3)16-25(22)39-31/h7-14,16-17,27,34H,5-6,15H2,1-4H3/b28-26+.

What are the key properties of (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 542.66 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6120247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).