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

C32H32N2O4S — CID 108715006

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

(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108715006) has the molecular formula C32H32N2O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108715006
• Molecular Formula: C32H32N2O4S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.21
• IUPAC Name: (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OCC(C)C)c(C)c4)C3c3cccc(C)c3)sc2c1
• InChI: InChI=1S/C32H32N2O4S/c1-6-21-10-12-24-26(16-21)39-32(33-24)34-28(22-9-7-8-19(4)14-22)27(30(36)31(34)37)29(35)23-11-13-25(20(5)15-23)38-17-18(2)3/h7-16,18,28,35H,6,17H2,1-5H3/b29-27+
• InChIKey: TYJXCJQPRQEHNC-ORIPQNMZSA-N
• XLogP: 7.14
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	7.14
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-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108715006) is (4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OCC(C)C)c(C)c4)C3c3cccc(C)c3)sc2c1.

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

The InChIKey is TYJXCJQPRQEHNC-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H32N2O4S/c1-6-21-10-12-24-26(16-21)39-32(33-24)34-28(22-9-7-8-19(4)14-22)27(30(36)31(34)37)29(35)23-11-13-25(20(5)15-23)38-17-18(2)3/h7-16,18,28,35H,6,17H2,1-5H3/b29-27+.

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

(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 540.69 g/mol, XLogP of 7.14, 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-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).