4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione

C37H28N4O4S2 — CID 4699139

About 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 4699139) has the molecular formula C37H28N4O4S2 and a molecular weight of 656.79 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 4699139
• Molecular Formula: C37H28N4O4S2
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.16
• IUPAC Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)C2c2cccnc2)cc1
• InChI: InChI=1S/C37H28N4O4S2/c1-23-8-2-3-10-27(23)21-45-29-17-15-25(16-18-29)33(42)31-32(26-13-7-19-38-20-26)41(35(44)34(31)43)36-39-40-37(47-36)46-22-28-12-6-11-24-9-4-5-14-30(24)28/h2-20,32,42H,21-22H2,1H3
• InChIKey: DGPIYHBOKILAOO-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 105.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 4699139) is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(SCc4cccc5ccccc45)s3)C2c2cccnc2)cc1.

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

The InChIKey is DGPIYHBOKILAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4O4S2/c1-23-8-2-3-10-27(23)21-45-29-17-15-25(16-18-29)33(42)31-32(26-13-7-19-38-20-26)41(35(44)34(31)43)36-39-40-37(47-36)46-22-28-12-6-11-24-9-4-5-14-30(24)28/h2-20,32,42H,21-22H2,1H3.

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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 656.79 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4699139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).