(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C26H15BrCl2N4O5S2 — CID 18816124

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 18816124) has the molecular formula C26H15BrCl2N4O5S2 and a molecular weight of 678.37 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 18816124
• Molecular Formula: C26H15BrCl2N4O5S2
• Molecular Weight: 678.37 g/mol
• Exact Mass: 675.90
• IUPAC Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(/O)c1ccc(Br)cc1
• InChI: InChI=1S/C26H15BrCl2N4O5S2/c27-16-6-1-14(2-7-16)22(34)20-21(13-4-9-18(10-5-13)33(37)38)32(24(36)23(20)35)25-30-31-26(40-25)39-12-15-3-8-17(28)11-19(15)29/h1-11,21,34H,12H2/b22-20-
• InChIKey: GYAWQFZBEGWUCE-XDOYNYLZSA-N
• XLogP: 7.43
• TPSA: 126.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.37
LogP ≤ 5	7.43
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 18816124) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3ccc(Cl)cc3Cl)s2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(/O)c1ccc(Br)cc1.

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

The InChIKey is GYAWQFZBEGWUCE-XDOYNYLZSA-N. The full InChI is InChI=1S/C26H15BrCl2N4O5S2/c27-16-6-1-14(2-7-16)22(34)20-21(13-4-9-18(10-5-13)33(37)38)32(24(36)23(20)35)25-30-31-26(40-25)39-12-15-3-8-17(28)11-19(15)29/h1-11,21,34H,12H2/b22-20-.

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 678.37 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18816124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).