N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide

C17H16N6O3S — CID 12598914

IUPACN-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N(C)C)ccc1/N=N/c1snc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H16N6O3S/c1-10(24)18-16-9-11(22(2)3)4-7-15(16)19-20-17-13-8-12(23(25)26)5-6-14(13)21-27-17/h4-9H,1-3H3,(H,18,24)/b20-19+
InChIKeyHUSZWUHVKCMRSU-FMQUCBEESA-N
MW384.42 g/mol
LogP4.64
Rot. Bonds5

About N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide

N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide (PubChem CID 12598914) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide
PubChem CID12598914
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC NameN-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(N(C)C)ccc1/N=N/c1snc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H16N6O3S/c1-10(24)18-16-9-11(22(2)3)4-7-15(16)19-20-17-13-8-12(23(25)26)5-6-14(13)21-27-17/h4-9H,1-3H3,(H,18,24)/b20-19+
InChIKeyHUSZWUHVKCMRSU-FMQUCBEESA-N
XLogP4.64
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
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

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
disodium;3-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-2,1-benzothiazole-5-sulfonate
CID 59944752
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
(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
(4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
CID 18716010
N-[5-[bis(prop-2-enyl)amino]-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 14512284
N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide
CID 15476022
2-[[2-acetamido-4-[2-cyanoethyl(1-methoxyethyl)amino]phenyl]diazenyl]-5-nitrobenzoic acid
CID 88847691
N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
CID 136731061

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide?
The IUPAC name of N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide (CID 12598914) is N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide.
What is the SMILES notation for N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide?
The canonical SMILES for N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide is CC(=O)Nc1cc(N(C)C)ccc1/N=N/c1snc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide?
The InChIKey is HUSZWUHVKCMRSU-FMQUCBEESA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-10(24)18-16-9-11(22(2)3)4-7-15(16)19-20-17-13-8-12(23(25)26)5-6-14(13)21-27-17/h4-9H,1-3H3,(H,18,24)/b20-19+.
What are the key properties of N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide?
N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide has a molecular weight of 384.42 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide is sourced from PubChem (CID 12598914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).