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

C19H21N5O3S — CID 162487960

IUPAC2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
SMILESCCc1cc(N(CC)CCO)ccc1/N=N/c1snc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H21N5O3S/c1-3-13-11-14(23(4-2)9-10-25)5-7-17(13)20-21-19-16-12-15(24(26)27)6-8-18(16)22-28-19/h5-8,11-12,25H,3-4,9-10H2,1-2H3/b21-20+
InChIKeyFYTPIWQRFONCPI-QZQOTICOSA-N
MW399.48 g/mol
LogP5.00
Rot. Bonds8

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

2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol (PubChem CID 162487960) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
PubChem CID162487960
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
SMILESCCc1cc(N(CC)CCO)ccc1/N=N/c1snc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H21N5O3S/c1-3-13-11-14(23(4-2)9-10-25)5-7-17(13)20-21-19-16-12-15(24(26)27)6-8-18(16)22-28-19/h5-8,11-12,25H,3-4,9-10H2,1-2H3/b21-20+
InChIKeyFYTPIWQRFONCPI-QZQOTICOSA-N
XLogP5.00
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline
CID 15404927
2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
CID 59274261
N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide
CID 59434935
N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide
CID 12598914
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
(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
CID 163838833
CID 163838833
bis(5-(diethylamino)-2-[(2-hydroxy-4-nitrophenyl)diazenyl]phenol);vanadium
CID 171731418
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propan-1-ol
CID 122210485

Frequently Asked Questions

What is the IUPAC name of 2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol?
The IUPAC name of 2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol (CID 162487960) is 2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol.
What is the SMILES notation for 2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol?
The canonical SMILES for 2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol is CCc1cc(N(CC)CCO)ccc1/N=N/c1snc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol?
The InChIKey is FYTPIWQRFONCPI-QZQOTICOSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-3-13-11-14(23(4-2)9-10-25)5-7-17(13)20-21-19-16-12-15(24(26)27)6-8-18(16)22-28-19/h5-8,11-12,25H,3-4,9-10H2,1-2H3/b21-20+.
What are the key properties of 2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol?
2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol has a molecular weight of 399.48 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol is sourced from PubChem (CID 162487960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).