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

C34H36N2O6S — CID 6298896

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

(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6298896) has the molecular formula C34H36N2O6S and a molecular weight of 600.74 g/mol. Its IUPAC name is (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6298896
• Molecular Formula: C34H36N2O6S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.23
• IUPAC Name: (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OCC
• InChI: InChI=1S/C34H36N2O6S/c1-6-8-9-16-42-25-15-12-23(19-26(25)41-7-2)30-28(31(37)22-10-13-24(40-5)14-11-22)32(38)33(39)36(30)34-35-29-21(4)17-20(3)18-27(29)43-34/h10-15,17-19,30,37H,6-9,16H2,1-5H3/b31-28+
• InChIKey: AQPYTQUUNQGYKD-CCFHIKDMSA-N
• XLogP: 7.52
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6298896) is (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OCC.

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

The InChIKey is AQPYTQUUNQGYKD-CCFHIKDMSA-N. The full InChI is InChI=1S/C34H36N2O6S/c1-6-8-9-16-42-25-15-12-23(19-26(25)41-7-2)30-28(31(37)22-10-13-24(40-5)14-11-22)32(38)33(39)36(30)34-35-29-21(4)17-20(3)18-27(29)43-34/h10-15,17-19,30,37H,6-9,16H2,1-5H3/b31-28+.

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

(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 600.74 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6298896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).