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

C21H14N6O3S — CID 177487794

IUPAC2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=N/c2cccc(/C=N/c3nnc(-c4ccccc4)s3)c2O)cc1
InChIInChI=1S/C21H14N6O3S/c28-19-15(13-22-21-26-25-20(31-21)14-5-2-1-3-6-14)7-4-8-18(19)24-23-16-9-11-17(12-10-16)27(29)30/h1-13,28H/b22-13+,24-23+
InChIKeyBGNFFWYREZEESR-QTANEOQUSA-N
MW430.45 g/mol
LogP5.98
Rot. Bonds6

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

2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol (PubChem CID 177487794) has the molecular formula C21H14N6O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
PubChem CID177487794
Molecular FormulaC21H14N6O3S
Molecular Weight430.45 g/mol
Exact Mass430.08
IUPAC Name2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=N/c2cccc(/C=N/c3nnc(-c4ccccc4)s3)c2O)cc1
InChIInChI=1S/C21H14N6O3S/c28-19-15(13-22-21-26-25-20(31-21)14-5-2-1-3-6-14)7-4-8-18(19)24-23-16-9-11-17(12-10-16)27(29)30/h1-13,28H/b22-13+,24-23+
InChIKeyBGNFFWYREZEESR-QTANEOQUSA-N
XLogP5.98
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

2-[(4-chloro-2-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
CID 177451545
2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 135610640
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
2-methyl-6-[(4-nitrophenyl)diazenyl]phenol
CID 135789847
2,4-dichloro-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
CID 137279187
2-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]guanidine
CID 14140345
5-[(E)-(2-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
CID 117059661
(4-nitrophenyl)-phenyldiazene
CID 17222
2-[(4-nitrophenyl)diazenyl]aniline
CID 18955864
(Z)-1-[4-[(5-nitro-1H-indol-3-yl)diazenyl]phenyl]-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanimine
CID 138374127
2-methoxy-6-[(Z)-[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 135643526
[2-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenyl] 2-methylprop-2-enoate
CID 177450648

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?
The IUPAC name of 2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol (CID 177487794) is 2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol.
What is the SMILES notation for 2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?
The canonical SMILES for 2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol is O=[N+]([O-])c1ccc(/N=N/c2cccc(/C=N/c3nnc(-c4ccccc4)s3)c2O)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?
The InChIKey is BGNFFWYREZEESR-QTANEOQUSA-N. The full InChI is InChI=1S/C21H14N6O3S/c28-19-15(13-22-21-26-25-20(31-21)14-5-2-1-3-6-14)7-4-8-18(19)24-23-16-9-11-17(12-10-16)27(29)30/h1-13,28H/b22-13+,24-23+.
What are the key properties of 2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol?
2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol has a molecular weight of 430.45 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)diazenyl]-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol is sourced from PubChem (CID 177487794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).