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

C14H10N4O2S — CID 20606893

IUPAC(4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
SMILESCc1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C14H10N4O2S/c1-9-2-4-10(5-3-9)15-16-14-12-8-11(18(19)20)6-7-13(12)17-21-14/h2-8H,1H3/b16-15+
InChIKeyKEAJJNBJNWOTTP-FOCLMDBBSA-N
MW298.33 g/mol
LogP4.93
Rot. Bonds3

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

(4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene (PubChem CID 20606893) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is (4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene.

Molecular Properties

Compound Name(4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
PubChem CID20606893
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Name(4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
SMILESCc1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C14H10N4O2S/c1-9-2-4-10(5-3-9)15-16-14-12-8-11(18(19)20)6-7-13(12)17-21-14/h2-8H,1H3/b16-15+
InChIKeyKEAJJNBJNWOTTP-FOCLMDBBSA-N
XLogP4.93
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 54.93
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-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
CID 18716010
2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
CID 59730715
4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol
CID 143874148
N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide
CID 12598914
N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline
CID 15404927
2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
CID 162487960
N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
CID 136731061
N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
CID 136731060
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
2,3-bis(4-methylphenyl)-6-nitroquinoxaline
CID 2970023
3-(4-methylphenyl)-5-nitro-1-benzofuran
CID 139185985
(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 14528183

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene?
The IUPAC name of (4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene (CID 20606893) is (4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene.
What is the SMILES notation for (4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene?
The canonical SMILES for (4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene is Cc1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of (4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene?
The InChIKey is KEAJJNBJNWOTTP-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H10N4O2S/c1-9-2-4-10(5-3-9)15-16-14-12-8-11(18(19)20)6-7-13(12)17-21-14/h2-8H,1H3/b16-15+.
What are the key properties of (4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene?
(4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene has a molecular weight of 298.33 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene is sourced from PubChem (CID 20606893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).