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

C27H19BrFN3O3S2 — CID 18815576

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

(4Z)-5-(4-bromophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18815576) has the molecular formula C27H19BrFN3O3S2 and a molecular weight of 596.50 g/mol. Its IUPAC name is (4Z)-5-(4-bromophenyl)-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-(4-bromophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 18815576
• Molecular Formula: C27H19BrFN3O3S2
• Molecular Weight: 596.50 g/mol
• Exact Mass: 595.00
• IUPAC Name: (4Z)-5-(4-bromophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)C2c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C27H19BrFN3O3S2/c1-15-2-6-18(7-3-15)23(33)21-22(17-8-10-19(28)11-9-17)32(25(35)24(21)34)26-30-31-27(37-26)36-14-16-4-12-20(29)13-5-16/h2-13,22,33H,14H2,1H3/b23-21-
• InChIKey: LKDOPPVIGTZSIQ-LNVKXUELSA-N
• XLogP: 6.67
• TPSA: 83.39 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	596.50
LogP ≤ 5	6.67
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'}, {'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-(4-bromophenyl)-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-(4-bromophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 18815576) is (4Z)-5-(4-bromophenyl)-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-(4-bromophenyl)-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-(4-bromophenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)C2c2ccc(Br)cc2)cc1.

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

The InChIKey is LKDOPPVIGTZSIQ-LNVKXUELSA-N. The full InChI is InChI=1S/C27H19BrFN3O3S2/c1-15-2-6-18(7-3-15)23(33)21-22(17-8-10-19(28)11-9-17)32(25(35)24(21)34)26-30-31-27(37-26)36-14-16-4-12-20(29)13-5-16/h2-13,22,33H,14H2,1H3/b23-21-.

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

(4Z)-5-(4-bromophenyl)-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 596.50 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-bromophenyl)-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 18815576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).