N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine

C24H16ClN7O3S — CID 139228131

About N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine

N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine (PubChem CID 139228131) has the molecular formula C24H16ClN7O3S and a molecular weight of 517.96 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine
• PubChem CID: 139228131
• Molecular Formula: C24H16ClN7O3S
• Molecular Weight: 517.96 g/mol
• Exact Mass: 517.07
• IUPAC Name: N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine
• SMILES: Cc1c(/N=N/c2ccc([N+](=O)[O-])cc2)sc(=Nc2nnc(-c3ccc(Cl)cc3)o2)n1-c1ccccc1
• InChI: InChI=1S/C24H16ClN7O3S/c1-15-22(29-27-18-11-13-20(14-12-18)32(33)34)36-24(31(15)19-5-3-2-4-6-19)26-23-30-28-21(35-23)16-7-9-17(25)10-8-16/h2-14H,1H3/b26-24?,29-27+
• InChIKey: VCAAUMMQVQCJQQ-QHFBUWGUSA-N
• XLogP: 7.11
• TPSA: 124.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.96
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine?

The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine (CID 139228131) is N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine.

What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine?

The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine is Cc1c(/N=N/c2ccc([N+](=O)[O-])cc2)sc(=Nc2nnc(-c3ccc(Cl)cc3)o2)n1-c1ccccc1.

What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine?

The InChIKey is VCAAUMMQVQCJQQ-QHFBUWGUSA-N. The full InChI is InChI=1S/C24H16ClN7O3S/c1-15-22(29-27-18-11-13-20(14-12-18)32(33)34)36-24(31(15)19-5-3-2-4-6-19)26-23-30-28-21(35-23)16-7-9-17(25)10-8-16/h2-14H,1H3/b26-24?,29-27+.

What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine?

N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine has a molecular weight of 517.96 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 139228131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).