(Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine

C24H16N8O4S — CID 138374127

About (Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine

(Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine (PubChem CID 138374127) has the molecular formula C24H16N8O4S and a molecular weight of 512.51 g/mol. Its IUPAC name is (Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine.

Molecular Properties

• Compound Name: (Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine
• PubChem CID: 138374127
• Molecular Formula: C24H16N8O4S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.10
• IUPAC Name: (Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine
• SMILES: C/C(=N/c1nnc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc(/N=N/c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
• InChI: InChI=1S/C24H16N8O4S/c1-14(26-24-30-29-23(37-24)16-4-8-18(9-5-16)31(33)34)15-2-6-17(7-3-15)27-28-22-13-25-21-11-10-19(32(35)36)12-20(21)22/h2-13,25H,1H3/b26-14-,28-27+
• InChIKey: OJVZTWXHHQWFBU-KCWSSEAOSA-N
• XLogP: 7.06
• TPSA: 164.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
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': 'imine_1', '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 (Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine?

The IUPAC name of (Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine (CID 138374127) is (Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine.

What is the SMILES notation for (Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine?

The canonical SMILES for (Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine is C/C(=N/c1nnc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccc(/N=N/c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1.

What is the InChIKey of (Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine?

The InChIKey is OJVZTWXHHQWFBU-KCWSSEAOSA-N. The full InChI is InChI=1S/C24H16N8O4S/c1-14(26-24-30-29-23(37-24)16-4-8-18(9-5-16)31(33)34)15-2-6-17(7-3-15)27-28-22-13-25-21-11-10-19(32(35)36)12-20(21)22/h2-13,25H,1H3/b26-14-,28-27+.

What are the key properties of (Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine?

(Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine has a molecular weight of 512.51 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine is sourced from PubChem (CID 138374127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).