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

C30H28N2O5S — CID 6121997

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

(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6121997) has the molecular formula C30H28N2O5S and a molecular weight of 528.63 g/mol. Its IUPAC name is (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6121997
• Molecular Formula: C30H28N2O5S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.17
• IUPAC Name: (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1
• InChI: InChI=1S/C30H28N2O5S/c1-5-13-37-22-8-6-7-20(16-22)26-24(27(33)19-9-11-21(36-4)12-10-19)28(34)29(35)32(26)30-31-25-18(3)14-17(2)15-23(25)38-30/h6-12,14-16,26,33H,5,13H2,1-4H3/b27-24+
• InChIKey: CIBOJUADQRYVBJ-SOYKGTTHSA-N
• XLogP: 6.34
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	6.34
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 6121997) is (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)c1.

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

The InChIKey is CIBOJUADQRYVBJ-SOYKGTTHSA-N. The full InChI is InChI=1S/C30H28N2O5S/c1-5-13-37-22-8-6-7-20(16-22)26-24(27(33)19-9-11-21(36-4)12-10-19)28(34)29(35)32(26)30-31-25-18(3)14-17(2)15-23(25)38-30/h6-12,14-16,26,33H,5,13H2,1-4H3/b27-24+.

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

(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 528.63 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6121997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).