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

C28H21BrFN3O5S2 — CID 18815602

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

(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18815602) has the molecular formula C28H21BrFN3O5S2 and a molecular weight of 642.53 g/mol. Its IUPAC name is (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 18815602
• Molecular Formula: C28H21BrFN3O5S2
• Molecular Weight: 642.53 g/mol
• Exact Mass: 641.01
• IUPAC Name: (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc(Br)c1O
• InChI: InChI=1S/C28H21BrFN3O5S2/c1-14-3-7-16(8-4-14)23(34)21-22(17-11-19(29)24(35)20(12-17)38-2)33(26(37)25(21)36)27-31-32-28(40-27)39-13-15-5-9-18(30)10-6-15/h3-12,22,34-35H,13H2,1-2H3/b23-21-
• InChIKey: QLFPBEYEBPDVEL-LNVKXUELSA-N
• XLogP: 6.38
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.53
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
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)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 18815602) is (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is COc1cc(C2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc(Br)c1O.

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

The InChIKey is QLFPBEYEBPDVEL-LNVKXUELSA-N. The full InChI is InChI=1S/C28H21BrFN3O5S2/c1-14-3-7-16(8-4-14)23(34)21-22(17-11-19(29)24(35)20(12-17)38-2)33(26(37)25(21)36)27-31-32-28(40-27)39-13-15-5-9-18(30)10-6-15/h3-12,22,34-35H,13H2,1-2H3/b23-21-.

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

(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 642.53 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18815602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).