N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride

C19H21ClN4O3S2 — CID 44946326

IUPACN-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
SMILESCSc1cccc2sc(N(CCN(C)C)C(=O)c3ccc([N+](=O)[O-])cc3)nc12.Cl
InChIInChI=1S/C19H20N4O3S2.ClH/c1-21(2)11-12-22(18(24)13-7-9-14(10-8-13)23(25)26)19-20-17-15(27-3)5-4-6-16(17)28-19;/h4-10H,11-12H2,1-3H3;1H
InChIKeyDRQOGLDACOSNJD-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.56
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride (PubChem CID 44946326) has the molecular formula C19H21ClN4O3S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
PubChem CID44946326
Molecular FormulaC19H21ClN4O3S2
Molecular Weight452.99 g/mol
Exact Mass452.07
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
SMILESCSc1cccc2sc(N(CCN(C)C)C(=O)c3ccc([N+](=O)[O-])cc3)nc12.Cl
InChIInChI=1S/C19H20N4O3S2.ClH/c1-21(2)11-12-22(18(24)13-7-9-14(10-8-13)23(25)26)19-20-17-15(27-3)5-4-6-16(17)28-19;/h4-10H,11-12H2,1-3H3;1H
InChIKeyDRQOGLDACOSNJD-UHFFFAOYSA-N
XLogP4.56
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8702750
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44930320
4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946394
2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946324
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44946339
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946411
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7507880
N-[2-(dimethylamino)ethyl]-2-iodo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946390
N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946492
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium
CID 7512419
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41347642
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 8702785

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride (CID 44946326) is N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride is CSc1cccc2sc(N(CCN(C)C)C(=O)c3ccc([N+](=O)[O-])cc3)nc12.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride?
The InChIKey is DRQOGLDACOSNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2.ClH/c1-21(2)11-12-22(18(24)13-7-9-14(10-8-13)23(25)26)19-20-17-15(27-3)5-4-6-16(17)28-19;/h4-10H,11-12H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride has a molecular weight of 452.99 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44946326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).