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

C26H17BrClN3O3S2 — CID 18814642

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

(4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18814642) has the molecular formula C26H17BrClN3O3S2 and a molecular weight of 598.93 g/mol. Its IUPAC name is (4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 18814642
• Molecular Formula: C26H17BrClN3O3S2
• Molecular Weight: 598.93 g/mol
• Exact Mass: 596.96
• IUPAC Name: (4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3)s2)C(c2ccc(Br)cc2)/C1=C(/O)c1ccccc1
• InChI: InChI=1S/C26H17BrClN3O3S2/c27-18-10-8-16(9-11-18)21-20(22(32)17-4-2-1-3-5-17)23(33)24(34)31(21)25-29-30-26(36-25)35-14-15-6-12-19(28)13-7-15/h1-13,21,32H,14H2/b22-20-
• InChIKey: WKSZTOQKYHKAAO-XDOYNYLZSA-N
• XLogP: 6.87
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.93
LogP ≤ 5	6.87
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-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 18814642) is (4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3)s2)C(c2ccc(Br)cc2)/C1=C(/O)c1ccccc1.

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

The InChIKey is WKSZTOQKYHKAAO-XDOYNYLZSA-N. The full InChI is InChI=1S/C26H17BrClN3O3S2/c27-18-10-8-16(9-11-18)21-20(22(32)17-4-2-1-3-5-17)23(33)24(34)31(21)25-29-30-26(36-25)35-14-15-6-12-19(28)13-7-15/h1-13,21,32H,14H2/b22-20-.

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

(4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 598.93 g/mol, XLogP of 6.87, 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-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18814642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).