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

C27H19BrFN3O5S2 — CID 18815244

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18815244) has the molecular formula C27H19BrFN3O5S2 and a molecular weight of 628.50 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18815244
• Molecular Formula: C27H19BrFN3O5S2
• Molecular Weight: 628.50 g/mol
• Exact Mass: 626.99
• IUPAC Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1O
• InChI: InChI=1S/C27H19BrFN3O5S2/c1-37-20-12-15(8-11-19(20)33)22-21(23(34)14-6-9-17(28)10-7-14)24(35)25(36)32(22)26-30-31-27(39-26)38-13-16-4-2-3-5-18(16)29/h2-12,22,33-34H,13H2,1H3/b23-21-
• InChIKey: HFZGLDJXGMPTMH-LNVKXUELSA-N
• XLogP: 6.07
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.50
LogP ≤ 5	6.07
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)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (CID 18815244) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3F)s2)ccc1O.

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

The InChIKey is HFZGLDJXGMPTMH-LNVKXUELSA-N. The full InChI is InChI=1S/C27H19BrFN3O5S2/c1-37-20-12-15(8-11-19(20)33)22-21(23(34)14-6-9-17(28)10-7-14)24(35)25(36)32(22)26-30-31-27(39-26)38-13-16-4-2-3-5-18(16)29/h2-12,22,33-34H,13H2,1H3/b23-21-.

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 628.50 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18815244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).