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

C30H27BrN2O7S — CID 6314259

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

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6314259) has the molecular formula C30H27BrN2O7S and a molecular weight of 639.52 g/mol. Its IUPAC name is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6314259
• Molecular Formula: C30H27BrN2O7S
• Molecular Weight: 639.52 g/mol
• Exact Mass: 638.07
• IUPAC Name: (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2cc(Br)c(O)c(OC)c2)c1
• InChI: InChI=1S/C30H27BrN2O7S/c1-4-11-40-18-8-6-7-16(12-18)26(34)24-25(17-13-20(31)27(35)22(14-17)38-3)33(29(37)28(24)36)30-32-21-10-9-19(39-5-2)15-23(21)41-30/h6-10,12-15,25,34-35H,4-5,11H2,1-3H3/b26-24+
• InChIKey: XLPHPWBHXIELLI-SHHOIMCASA-N
• XLogP: 6.59
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.52
LogP ≤ 5	6.59
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)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6314259) is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2cc(Br)c(O)c(OC)c2)c1.

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

The InChIKey is XLPHPWBHXIELLI-SHHOIMCASA-N. The full InChI is InChI=1S/C30H27BrN2O7S/c1-4-11-40-18-8-6-7-16(12-18)26(34)24-25(17-13-20(31)27(35)22(14-17)38-3)33(29(37)28(24)36)30-32-21-10-9-19(39-5-2)15-23(21)41-30/h6-10,12-15,25,34-35H,4-5,11H2,1-3H3/b26-24+.

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

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 639.52 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6314259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).