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

C29H25N3O5S — CID 98314973

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

(4E,5S)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98314973) has the molecular formula C29H25N3O5S and a molecular weight of 527.60 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 98314973
• Molecular Formula: C29H25N3O5S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.15
• IUPAC Name: (4E,5S)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1
• InChI: InChI=1S/C29H25N3O5S/c1-17-6-4-5-7-21(17)16-37-23-14-10-20(11-15-23)26(33)24-25(19-8-12-22(36-3)13-9-19)32(28(35)27(24)34)29-31-30-18(2)38-29/h4-15,25,33H,16H2,1-3H3/b26-24+/t25-/m0/s1
• InChIKey: ITWUPDWDSDUAQK-IUKMQXEJSA-N
• XLogP: 5.37
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
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 (4E,5S)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 98314973) is (4E,5S)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1.

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

The InChIKey is ITWUPDWDSDUAQK-IUKMQXEJSA-N. The full InChI is InChI=1S/C29H25N3O5S/c1-17-6-4-5-7-21(17)16-37-23-14-10-20(11-15-23)26(33)24-25(19-8-12-22(36-3)13-9-19)32(28(35)27(24)34)29-31-30-18(2)38-29/h4-15,25,33H,16H2,1-3H3/b26-24+/t25-/m0/s1.

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

(4E,5S)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 527.60 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98314973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).