(4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene

C17H16N4O2S — CID 18716010

IUPAC(4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
SMILESCCC(C)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C17H16N4O2S/c1-3-11(2)12-4-6-13(7-5-12)18-19-17-15-10-14(21(22)23)8-9-16(15)20-24-17/h4-11H,3H2,1-2H3/b19-18+
InChIKeyCXJMXXFLWXHGIR-VHEBQXMUSA-N
MW340.41 g/mol
LogP6.13
Rot. Bonds5

About (4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene

(4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene (PubChem CID 18716010) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
PubChem CID18716010
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
SMILESCCC(C)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C17H16N4O2S/c1-3-11(2)12-4-6-13(7-5-12)18-19-17-15-10-14(21(22)23)8-9-16(15)20-24-17/h4-11H,3H2,1-2H3/b19-18+
InChIKeyCXJMXXFLWXHGIR-VHEBQXMUSA-N
XLogP6.13
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.41
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
CID 20606893
2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
CID 59730715
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137043484
4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol
CID 143874148
2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
CID 162487960
N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline
CID 15404927
N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide
CID 12598914
2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
CID 59274261
(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775986
N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
CID 136731060
N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
CID 136731061
butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one
CID 144859110

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene?
The IUPAC name of (4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene (CID 18716010) is (4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene.
What is the SMILES notation for (4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene?
The canonical SMILES for (4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene is CCC(C)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene?
The InChIKey is CXJMXXFLWXHGIR-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-3-11(2)12-4-6-13(7-5-12)18-19-17-15-10-14(21(22)23)8-9-16(15)20-24-17/h4-11H,3H2,1-2H3/b19-18+.
What are the key properties of (4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene?
(4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene has a molecular weight of 340.41 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene is sourced from PubChem (CID 18716010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).