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

C31H30N2O6S — CID 4627906

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4627906) has the molecular formula C31H30N2O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4627906
• Molecular Formula: C31H30N2O6S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.18
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccc(O)c(OCC)c2)cc1
• InChI: InChI=1S/C31H30N2O6S/c1-5-13-39-21-10-7-19(8-11-21)28(35)25-27(20-9-12-22(34)23(16-20)38-6-2)33(30(37)29(25)36)31-32-26-18(4)14-17(3)15-24(26)40-31/h7-12,14-16,27,34-35H,5-6,13H2,1-4H3
• InChIKey: GXJSJJNNKCNOAR-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
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 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 4627906) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccc(O)c(OCC)c2)cc1.

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

The InChIKey is GXJSJJNNKCNOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6S/c1-5-13-39-21-10-7-19(8-11-21)28(35)25-27(20-9-12-22(34)23(16-20)38-6-2)33(30(37)29(25)36)31-32-26-18(4)14-17(3)15-24(26)40-31/h7-12,14-16,27,34-35H,5-6,13H2,1-4H3.

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 558.66 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4627906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).