(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

C33H33N3O5S2 — CID 18814103

About (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18814103) has the molecular formula C33H33N3O5S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18814103
• Molecular Formula: C33H33N3O5S2
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.19
• IUPAC Name: (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)C2c2ccc(OCCC)cc2)cc1
• InChI: InChI=1S/C33H33N3O5S2/c1-4-18-40-25-14-10-23(11-15-25)28-27(29(37)24-12-16-26(17-13-24)41-19-5-2)30(38)31(39)36(28)32-34-35-33(43-32)42-20-22-8-6-21(3)7-9-22/h6-17,28,37H,4-5,18-20H2,1-3H3/b29-27-
• InChIKey: DBMZUMONQYRYMR-OHYPFYFLSA-N
• XLogP: 7.34
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	7.34
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 (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 18814103) is (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)C2c2ccc(OCCC)cc2)cc1.

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

The InChIKey is DBMZUMONQYRYMR-OHYPFYFLSA-N. The full InChI is InChI=1S/C33H33N3O5S2/c1-4-18-40-25-14-10-23(11-15-25)28-27(29(37)24-12-16-26(17-13-24)41-19-5-2)30(38)31(39)36(28)32-34-35-33(43-32)42-20-22-8-6-21(3)7-9-22/h6-17,28,37H,4-5,18-20H2,1-3H3/b29-27-.

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

(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 615.78 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18814103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).