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

C31H27BrClN3O4S2 — CID 18814352

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18814352) has the molecular formula C31H27BrClN3O4S2 and a molecular weight of 685.07 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)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-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 18814352
• Molecular Formula: C31H27BrClN3O4S2
• Molecular Weight: 685.07 g/mol
• Exact Mass: 683.03
• IUPAC Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1
• InChI: InChI=1S/C31H27BrClN3O4S2/c1-2-3-6-17-40-23-15-11-19(12-16-23)26-25(27(37)20-9-13-22(32)14-10-20)28(38)29(39)36(26)30-34-35-31(42-30)41-18-21-7-4-5-8-24(21)33/h4-5,7-16,26,37H,2-3,6,17-18H2,1H3/b27-25-
• InChIKey: UNVBEODGXCCIPT-RFBIWTDZSA-N
• XLogP: 8.44
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.07
LogP ≤ 5	8.44
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': 'Aliphatic_long_chain', '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-(4-pentoxyphenyl)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-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 18814352) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)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-(4-pentoxyphenyl)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-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1.

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

The InChIKey is UNVBEODGXCCIPT-RFBIWTDZSA-N. The full InChI is InChI=1S/C31H27BrClN3O4S2/c1-2-3-6-17-40-23-15-11-19(12-16-23)26-25(27(37)20-9-13-22(32)14-10-20)28(38)29(39)36(26)30-34-35-31(42-30)41-18-21-7-4-5-8-24(21)33/h4-5,7-16,26,37H,2-3,6,17-18H2,1H3/b27-25-.

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 685.07 g/mol, XLogP of 8.44, 11 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-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18814352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).