2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol

C15H13N5O3S — CID 59730715

IUPAC2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
SMILESO=[N+]([O-])c1ccc2nsc(/N=N/c3ccc(NCCO)cc3)c2c1
InChIInChI=1S/C15H13N5O3S/c21-8-7-16-10-1-3-11(4-2-10)17-18-15-13-9-12(20(22)23)5-6-14(13)19-24-15/h1-6,9,16,21H,7-8H2/b18-17+
InChIKeyMOQNFAGDRWFVAU-ISLYRVAYSA-N
MW343.37 g/mol
LogP4.02
Rot. Bonds6

About 2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol

2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol (PubChem CID 59730715) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is 2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
PubChem CID59730715
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC Name2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
SMILESO=[N+]([O-])c1ccc2nsc(/N=N/c3ccc(NCCO)cc3)c2c1
InChIInChI=1S/C15H13N5O3S/c21-8-7-16-10-1-3-11(4-2-10)17-18-15-13-9-12(20(22)23)5-6-14(13)19-24-15/h1-6,9,16,21H,7-8H2/b18-17+
InChIKeyMOQNFAGDRWFVAU-ISLYRVAYSA-N
XLogP4.02
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
(4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
CID 18716010
2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
CID 162487960
4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol
CID 143874148
N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
CID 136731060
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-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7062941
3-[[4-(dimethylamino)phenyl]diazenyl]-N-hydroperoxy-2,1-benzothiazol-5-amine
CID 59882413
2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
CID 59274261
N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
CID 136731061
3-(3-nitroanilino)propan-1-ol
CID 13409919

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol?
The IUPAC name of 2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol (CID 59730715) is 2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol.
What is the SMILES notation for 2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol?
The canonical SMILES for 2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol is O=[N+]([O-])c1ccc2nsc(/N=N/c3ccc(NCCO)cc3)c2c1.
What is the InChIKey of 2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol?
The InChIKey is MOQNFAGDRWFVAU-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H13N5O3S/c21-8-7-16-10-1-3-11(4-2-10)17-18-15-13-9-12(20(22)23)5-6-14(13)19-24-15/h1-6,9,16,21H,7-8H2/b18-17+.
What are the key properties of 2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol?
2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol has a molecular weight of 343.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol is sourced from PubChem (CID 59730715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).