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

C30H27N3O4S — CID 98349080

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

(4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98349080) has the molecular formula C30H27N3O4S and a molecular weight of 525.63 g/mol. Its IUPAC name is (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 98349080
• Molecular Formula: C30H27N3O4S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.17
• IUPAC Name: (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1
• InChI: InChI=1S/C30H27N3O4S/c1-4-20-8-10-22(11-9-20)26-25(28(35)29(36)33(26)30-32-31-19(3)38-30)27(34)23-12-14-24(15-13-23)37-17-21-7-5-6-18(2)16-21/h5-16,26,34H,4,17H2,1-3H3/b27-25+/t26-/m1/s1
• InChIKey: PBPJTXSCKGITPX-CJJGVWJISA-N
• XLogP: 5.92
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 98349080) is (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1.

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

The InChIKey is PBPJTXSCKGITPX-CJJGVWJISA-N. The full InChI is InChI=1S/C30H27N3O4S/c1-4-20-8-10-22(11-9-20)26-25(28(35)29(36)33(26)30-32-31-19(3)38-30)27(34)23-12-14-24(15-13-23)37-17-21-7-5-6-18(2)16-21/h5-16,26,34H,4,17H2,1-3H3/b27-25+/t26-/m1/s1.

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

(4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 525.63 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98349080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).