N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline

C23H21N5O2S — CID 15404927

IUPACN-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c(C)c1
InChIInChI=1S/C23H21N5O2S/c1-3-27(15-17-7-5-4-6-8-17)18-9-11-21(16(2)13-18)24-25-23-20-14-19(28(29)30)10-12-22(20)26-31-23/h4-14H,3,15H2,1-2H3/b25-24+
InChIKeyZVCUXPVZPZLISC-OCOZRVBESA-N
MW431.52 g/mol
LogP6.95
Rot. Bonds7

About N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline

N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline (PubChem CID 15404927) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline.

Molecular Properties

Compound NameN-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline
PubChem CID15404927
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c(C)c1
InChIInChI=1S/C23H21N5O2S/c1-3-27(15-17-7-5-4-6-8-17)18-9-11-21(16(2)13-18)24-25-23-20-14-19(28(29)30)10-12-22(20)26-31-23/h4-14H,3,15H2,1-2H3/b25-24+
InChIKeyZVCUXPVZPZLISC-OCOZRVBESA-N
XLogP6.95
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
CID 162487960
N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide
CID 59434935
2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
CID 59274261
CID 163838833
CID 163838833
N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide
CID 12598914
(4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
CID 20606893
4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol
CID 143874148
N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87610299
N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-ethyl-3-methylaniline acetate
CID 87609796
(4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
CID 18716010
1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106751418
2-[2-(4-amino-N,3-dimethylanilino)propyl]isoindole-1,3-dione;5-nitro-2,1-benzothiazol-3-amine
CID 143749209

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline?
The IUPAC name of N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline (CID 15404927) is N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline.
What is the SMILES notation for N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline?
The canonical SMILES for N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline is CCN(Cc1ccccc1)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c(C)c1.
What is the InChIKey of N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline?
The InChIKey is ZVCUXPVZPZLISC-OCOZRVBESA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-3-27(15-17-7-5-4-6-8-17)18-9-11-21(16(2)13-18)24-25-23-20-14-19(28(29)30)10-12-22(20)26-31-23/h4-14H,3,15H2,1-2H3/b25-24+.
What are the key properties of N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline?
N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline has a molecular weight of 431.52 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline is sourced from PubChem (CID 15404927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).