N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide

C26H19N5O5S — CID 92988907

About N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 92988907) has the molecular formula C26H19N5O5S and a molecular weight of 513.54 g/mol. Its IUPAC name is N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 92988907
• Molecular Formula: C26H19N5O5S
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.11
• IUPAC Name: N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: N#C/C(=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1)c1nnc(NC(=O)c2ccccc2)s1
• InChI: InChI=1S/C26H19N5O5S/c27-17-20(25-29-30-26(37-25)28-24(32)18-7-3-1-4-8-18)15-19-16-21(31(33)34)11-12-23(19)36-14-13-35-22-9-5-2-6-10-22/h1-12,15-16H,13-14H2,(H,28,30,32)/b20-15-
• InChIKey: SZZCOGHPAZUSCB-HKWRFOASSA-N
• XLogP: 5.22
• TPSA: 140.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 92988907) is N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is N#C/C(=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1)c1nnc(NC(=O)c2ccccc2)s1.

What is the InChIKey of N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is SZZCOGHPAZUSCB-HKWRFOASSA-N. The full InChI is InChI=1S/C26H19N5O5S/c27-17-20(25-29-30-26(37-25)28-24(32)18-7-3-1-4-8-18)15-19-16-21(31(33)34)11-12-23(19)36-14-13-35-22-9-5-2-6-10-22/h1-12,15-16H,13-14H2,(H,28,30,32)/b20-15-.

What are the key properties of N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?

N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 513.54 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(Z)-1-cyano-2-[5-nitro-2-(2-phenoxyethoxy)phenyl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 92988907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).