2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol

C21H13ClN6O3S — CID 177451545

About 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol

2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol (PubChem CID 177451545) has the molecular formula C21H13ClN6O3S and a molecular weight of 464.89 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol.

Molecular Properties

• Compound Name: 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
• PubChem CID: 177451545
• Molecular Formula: C21H13ClN6O3S
• Molecular Weight: 464.89 g/mol
• Exact Mass: 464.05
• IUPAC Name: 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
• SMILES: O=[N+]([O-])c1cc(Cl)ccc1/N=N/c1cccc(/C=N/c2nnc(-c3ccccc3)s2)c1O
• InChI: InChI=1S/C21H13ClN6O3S/c22-15-9-10-16(18(11-15)28(30)31)24-25-17-8-4-7-14(19(17)29)12-23-21-27-26-20(32-21)13-5-2-1-3-6-13/h1-12,29H/b23-12+,25-24+
• InChIKey: DSSGIUUPHZIYLC-BYGYOCHOSA-N
• XLogP: 6.64
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.89
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?

The IUPAC name of 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol (CID 177451545) is 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol.

What is the SMILES notation for 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?

The canonical SMILES for 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol is O=[N+]([O-])c1cc(Cl)ccc1/N=N/c1cccc(/C=N/c2nnc(-c3ccccc3)s2)c1O.

What is the InChIKey of 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?

The InChIKey is DSSGIUUPHZIYLC-BYGYOCHOSA-N. The full InChI is InChI=1S/C21H13ClN6O3S/c22-15-9-10-16(18(11-15)28(30)31)24-25-17-8-4-7-14(19(17)29)12-23-21-27-26-20(32-21)13-5-2-1-3-6-13/h1-12,29H/b23-12+,25-24+.

What are the key properties of 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?

2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol has a molecular weight of 464.89 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol is sourced from PubChem (CID 177451545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).