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

C28H21BrClN3O4S2 — CID 18814957

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

(4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 18814957) has the molecular formula C28H21BrClN3O4S2 and a molecular weight of 642.98 g/mol. Its IUPAC name is (4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 18814957
• Molecular Formula: C28H21BrClN3O4S2
• Molecular Weight: 642.98 g/mol
• Exact Mass: 640.98
• IUPAC Name: (4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4)s3)C2c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C28H21BrClN3O4S2/c1-2-37-21-13-7-18(8-14-21)24(34)22-23(17-5-9-19(29)10-6-17)33(26(36)25(22)35)27-31-32-28(39-27)38-15-16-3-11-20(30)12-4-16/h3-14,23,34H,2,15H2,1H3/b24-22-
• InChIKey: CRDWCTNUUAPFQI-GYHWCHFESA-N
• XLogP: 7.27
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.98
LogP ≤ 5	7.27
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)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 18814957) is (4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]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-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4)s3)C2c2ccc(Br)cc2)cc1.

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

The InChIKey is CRDWCTNUUAPFQI-GYHWCHFESA-N. The full InChI is InChI=1S/C28H21BrClN3O4S2/c1-2-37-21-13-7-18(8-14-21)24(34)22-23(17-5-9-19(29)10-6-17)33(26(36)25(22)35)27-31-32-28(39-27)38-15-16-3-11-20(30)12-4-16/h3-14,23,34H,2,15H2,1H3/b24-22-.

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

(4Z)-5-(4-bromophenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 642.98 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18814957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).