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

C32H21BrClN3O4S2 — CID 18814335

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18814335) has the molecular formula C32H21BrClN3O4S2 and a molecular weight of 691.03 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18814335
• Molecular Formula: C32H21BrClN3O4S2
• Molecular Weight: 691.03 g/mol
• Exact Mass: 688.98
• IUPAC Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nnc(SCc3ccccc3Cl)s2)C(c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1ccc(Br)cc1
• InChI: InChI=1S/C32H21BrClN3O4S2/c33-22-15-13-19(14-16-22)28(38)26-27(20-8-6-11-24(17-20)41-23-9-2-1-3-10-23)37(30(40)29(26)39)31-35-36-32(43-31)42-18-21-7-4-5-12-25(21)34/h1-17,27,38H,18H2/b28-26-
• InChIKey: JUPIYLAKGXQSIZ-SGEDCAFJSA-N
• XLogP: 8.66
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.03
LogP ≤ 5	8.66
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-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 18814335) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nnc(SCc3ccccc3Cl)s2)C(c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1ccc(Br)cc1.

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

The InChIKey is JUPIYLAKGXQSIZ-SGEDCAFJSA-N. The full InChI is InChI=1S/C32H21BrClN3O4S2/c33-22-15-13-19(14-16-22)28(38)26-27(20-8-6-11-24(17-20)41-23-9-2-1-3-10-23)37(30(40)29(26)39)31-35-36-32(43-31)42-18-21-7-4-5-12-25(21)34/h1-17,27,38H,18H2/b28-26-.

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 691.03 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18814335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).