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

C28H24N2O4S — CID 4711017

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4711017) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4711017
• Molecular Formula: C28H24N2O4S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.15
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1
• InChI: InChI=1S/C28H24N2O4S/c1-15-8-10-18(11-9-15)25(31)22-24(19-6-5-7-20(14-19)34-4)30(27(33)26(22)32)28-29-23-17(3)12-16(2)13-21(23)35-28/h5-14,24,31H,1-4H3
• InChIKey: QDHAQUQWEFUOOC-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.86
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 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 4711017) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1.

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

The InChIKey is QDHAQUQWEFUOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-15-8-10-18(11-9-15)25(31)22-24(19-6-5-7-20(14-19)34-4)30(27(33)26(22)32)28-29-23-17(3)12-16(2)13-21(23)35-28/h5-14,24,31H,1-4H3.

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 484.58 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4711017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).