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

C29H25N3O4S — CID 4698720

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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 4698720) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 4698720
• Molecular Formula: C29H25N3O4S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.16
• IUPAC Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1
• InChI: InChI=1S/C29H25N3O4S/c1-17-8-10-20(11-9-17)25-24(27(34)28(35)32(25)29-31-30-19(3)37-29)26(33)21-12-14-23(15-13-21)36-16-22-7-5-4-6-18(22)2/h4-15,25,33H,16H2,1-3H3
• InChIKey: QCGWZRIEVFGRGG-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	5.67
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 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 4698720) is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1.

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

The InChIKey is QCGWZRIEVFGRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-17-8-10-20(11-9-17)25-24(27(34)28(35)32(25)29-31-30-19(3)37-29)26(33)21-12-14-23(15-13-21)36-16-22-7-5-4-6-18(22)2/h4-15,25,33H,16H2,1-3H3.

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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 511.60 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4698720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).