(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione

C25H16Cl2N4O3S2 — CID 18814307

About (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 18814307) has the molecular formula C25H16Cl2N4O3S2 and a molecular weight of 555.47 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 18814307
• Molecular Formula: C25H16Cl2N4O3S2
• Molecular Weight: 555.47 g/mol
• Exact Mass: 554.00
• IUPAC Name: (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nnc(SCc3ccccc3Cl)s2)C(c2cccnc2)/C1=C(/O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H16Cl2N4O3S2/c26-17-9-7-14(8-10-17)21(32)19-20(15-5-3-11-28-12-15)31(23(34)22(19)33)24-29-30-25(36-24)35-13-16-4-1-2-6-18(16)27/h1-12,20,32H,13H2/b21-19-
• InChIKey: ZBGNJUKMIUAZNU-VZCXRCSSSA-N
• XLogP: 6.16
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.47
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 18814307) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3ccccc3Cl)s2)C(c2cccnc2)/C1=C(/O)c1ccc(Cl)cc1.

What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is ZBGNJUKMIUAZNU-VZCXRCSSSA-N. The full InChI is InChI=1S/C25H16Cl2N4O3S2/c26-17-9-7-14(8-10-17)21(32)19-20(15-5-3-11-28-12-15)31(23(34)22(19)33)24-29-30-25(36-24)35-13-16-4-1-2-6-18(16)27/h1-12,20,32H,13H2/b21-19-.

What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 555.47 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 18814307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).