5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C30H28N2O6S — CID 3698004

About 5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 3698004) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 3698004
• Molecular Formula: C30H28N2O6S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.17
• IUPAC Name: 5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2cccc(OC)c2OC)cc1
• InChI: InChI=1S/C30H28N2O6S/c1-6-38-19-12-10-18(11-13-19)26(33)23-25(20-8-7-9-21(36-4)28(20)37-5)32(29(35)27(23)34)30-31-24-17(3)14-16(2)15-22(24)39-30/h7-15,25,33H,6H2,1-5H3
• InChIKey: QSAWLLYDWMLVGG-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	5.96
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 3698004) is 5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2cccc(OC)c2OC)cc1.

What is the InChIKey of 5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is QSAWLLYDWMLVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-6-38-19-12-10-18(11-13-19)26(33)23-25(20-8-7-9-21(36-4)28(20)37-5)32(29(35)27(23)34)30-31-24-17(3)14-16(2)15-22(24)39-30/h7-15,25,33H,6H2,1-5H3.

What are the key properties of 5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 544.63 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3698004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).