(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C29H24BrN3O6S — CID 6191939

About (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6191939) has the molecular formula C29H24BrN3O6S and a molecular weight of 622.50 g/mol. Its IUPAC name is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6191939
• Molecular Formula: C29H24BrN3O6S
• Molecular Weight: 622.50 g/mol
• Exact Mass: 621.06
• IUPAC Name: (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc(Br)c1O
• InChI: InChI=1S/C29H24BrN3O6S/c1-15-6-4-5-7-18(15)14-39-20-10-8-17(9-11-20)25(34)23-24(19-12-21(30)26(35)22(13-19)38-3)33(28(37)27(23)36)29-32-31-16(2)40-29/h4-13,24,34-35H,14H2,1-3H3/b25-23+
• InChIKey: WWGIHGBTPIZNTD-WJTDDFOZSA-N
• XLogP: 5.84
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.50
LogP ≤ 5	5.84
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)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 6191939) is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc(Br)c1O.

What is the InChIKey of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is WWGIHGBTPIZNTD-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H24BrN3O6S/c1-15-6-4-5-7-18(15)14-39-20-10-8-17(9-11-20)25(34)23-24(19-12-21(30)26(35)22(13-19)38-3)33(28(37)27(23)36)29-32-31-16(2)40-29/h4-13,24,34-35H,14H2,1-3H3/b25-23+.

What are the key properties of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 622.50 g/mol, XLogP of 5.84, 7 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)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6191939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).