N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline

C17H15N7O2S — CID 102222446

IUPACN,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
SMILESCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ncc([N+](=O)[O-])s3)cc2)cc1
InChIInChI=1S/C17H15N7O2S/c1-23(2)15-9-7-14(8-10-15)20-19-12-3-5-13(6-4-12)21-22-17-18-11-16(27-17)24(25)26/h3-11H,1-2H3/b20-19+,22-21+
InChIKeyDOQVKVACHFLHJJ-DKHHWMATSA-N
MW381.42 g/mol
LogP5.95
Rot. Bonds6

About N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline

N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline (PubChem CID 102222446) has the molecular formula C17H15N7O2S and a molecular weight of 381.42 g/mol. Its IUPAC name is N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
PubChem CID102222446
Molecular FormulaC17H15N7O2S
Molecular Weight381.42 g/mol
Exact Mass381.10
IUPAC NameN,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
SMILESCN(C)c1ccc(/N=N/c2ccc(/N=N/c3ncc([N+](=O)[O-])s3)cc2)cc1
InChIInChI=1S/C17H15N7O2S/c1-23(2)15-9-7-14(8-10-15)20-19-12-3-5-13(6-4-12)21-22-17-18-11-16(27-17)24(25)26/h3-11H,1-2H3/b20-19+,22-21+
InChIKeyDOQVKVACHFLHJJ-DKHHWMATSA-N
XLogP5.95
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.42
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

N,N-dibutyl-3-ethyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]aniline
CID 163907954
N,N-dimethyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)ethenyl]aniline
CID 14931796
(2,4-dimethylphenyl)-(5-nitro-1,3-thiazol-2-yl)diazene
CID 20606890
N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
CID 20761070
N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline
CID 158436912
(Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine
CID 122714097
4-[[4-(dimethylamino)phenyl]diazenyl]-5-methyl-2-[5-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
CID 4038812
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate
CID 18548168
4-[(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)diazenyl]-N,N-dimethylaniline
CID 23806
N,N-dimethyl-4-[(5-methyl-2-pyridinyl)diazenyl]aniline
CID 87314088
4-[(4-iodophenyl)diazenyl]-N,N-dimethylaniline
CID 577894

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline (CID 102222446) is N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline is CN(C)c1ccc(/N=N/c2ccc(/N=N/c3ncc([N+](=O)[O-])s3)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline?
The InChIKey is DOQVKVACHFLHJJ-DKHHWMATSA-N. The full InChI is InChI=1S/C17H15N7O2S/c1-23(2)15-9-7-14(8-10-15)20-19-12-3-5-13(6-4-12)21-22-17-18-11-16(27-17)24(25)26/h3-11H,1-2H3/b20-19+,22-21+.
What are the key properties of N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline?
N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline has a molecular weight of 381.42 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline is sourced from PubChem (CID 102222446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).