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

C31H30N2O4S — CID 108715007

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

(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108715007) has the molecular formula C31H30N2O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108715007
• Molecular Formula: C31H30N2O4S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.19
• IUPAC Name: (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)C2c2cccc(C)c2)cc1C
• InChI: InChI=1S/C31H30N2O4S/c1-5-14-37-24-13-11-22(16-19(24)4)28(34)26-27(21-9-7-8-18(3)15-21)33(30(36)29(26)35)31-32-23-12-10-20(6-2)17-25(23)38-31/h7-13,15-17,27,34H,5-6,14H2,1-4H3/b28-26+
• InChIKey: WCMOWPDIJGUKSM-BYCLXTJYSA-N
• XLogP: 6.89
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	6.89
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 (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108715007) is (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(CC)cc4s3)C2c2cccc(C)c2)cc1C.

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

The InChIKey is WCMOWPDIJGUKSM-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H30N2O4S/c1-5-14-37-24-13-11-22(16-19(24)4)28(34)26-27(21-9-7-8-18(3)15-21)33(30(36)29(26)35)31-32-23-12-10-20(6-2)17-25(23)38-31/h7-13,15-17,27,34H,5-6,14H2,1-4H3/b28-26+.

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

(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 526.66 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).