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

C30H28N2O7S — CID 6302040

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

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6302040) has the molecular formula C30H28N2O7S and a molecular weight of 560.63 g/mol. Its IUPAC name is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6302040
• Molecular Formula: C30H28N2O7S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.16
• IUPAC Name: (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2ccc(O)c(OC)c2)c1
• InChI: InChI=1S/C30H28N2O7S/c1-4-13-39-19-8-6-7-18(14-19)27(34)25-26(17-9-12-22(33)23(15-17)37-3)32(29(36)28(25)35)30-31-21-11-10-20(38-5-2)16-24(21)40-30/h6-12,14-16,26,33-34H,4-5,13H2,1-3H3/b27-25+
• InChIKey: KHFOAPJAVWUETR-IMVLJIQESA-N
• XLogP: 5.82
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6302040) is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2ccc(O)c(OC)c2)c1.

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

The InChIKey is KHFOAPJAVWUETR-IMVLJIQESA-N. The full InChI is InChI=1S/C30H28N2O7S/c1-4-13-39-19-8-6-7-18(14-19)27(34)25-26(17-9-12-22(33)23(15-17)37-3)32(29(36)28(25)35)30-31-21-11-10-20(38-5-2)16-24(21)40-30/h6-12,14-16,26,33-34H,4-5,13H2,1-3H3/b27-25+.

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

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 560.63 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6302040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).