ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate

C18H16ClN3O5S — CID 137287562

About ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate

ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate (PubChem CID 137287562) has the molecular formula C18H16ClN3O5S and a molecular weight of 421.86 g/mol. Its IUPAC name is ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
• PubChem CID: 137287562
• Molecular Formula: C18H16ClN3O5S
• Molecular Weight: 421.86 g/mol
• Exact Mass: 421.05
• IUPAC Name: ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
• SMILES: CCOC(=O)C(/N=N/c1ccccc1[N+](=O)[O-])=C(\O)CSc1ccc(Cl)cc1
• InChI: InChI=1S/C18H16ClN3O5S/c1-2-27-18(24)17(16(23)11-28-13-9-7-12(19)8-10-13)21-20-14-5-3-4-6-15(14)22(25)26/h3-10,23H,2,11H2,1H3/b17-16+,21-20+
• InChIKey: WTYGUXLZDYVFQY-HIASSRJUSA-N
• XLogP: 5.46
• TPSA: 114.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.86
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate?

The IUPAC name of ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate (CID 137287562) is ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate.

What is the SMILES notation for ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate?

The canonical SMILES for ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate is CCOC(=O)C(/N=N/c1ccccc1[N+](=O)[O-])=C(\O)CSc1ccc(Cl)cc1.

What is the InChIKey of ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate?

The InChIKey is WTYGUXLZDYVFQY-HIASSRJUSA-N. The full InChI is InChI=1S/C18H16ClN3O5S/c1-2-27-18(24)17(16(23)11-28-13-9-7-12(19)8-10-13)21-20-14-5-3-4-6-15(14)22(25)26/h3-10,23H,2,11H2,1H3/b17-16+,21-20+.

What are the key properties of ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate?

ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate has a molecular weight of 421.86 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-(4-chlorophenyl)sulfanyl-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate is sourced from PubChem (CID 137287562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).