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

C18H19ClN4O3S — CID 44922680

IUPACN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1.Cl
InChIInChI=1S/C18H18N4O3S.ClH/c1-20(2)11-12-21(18-19-14-8-4-6-10-16(14)26-18)17(23)13-7-3-5-9-15(13)22(24)25;/h3-10H,11-12H2,1-2H3;1H
InChIKeyRTOYZCCUTFDFDC-UHFFFAOYSA-N
MW406.90 g/mol
LogP3.83
Rot. Bonds6

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

N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride (PubChem CID 44922680) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
PubChem CID44922680
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1.Cl
InChIInChI=1S/C18H18N4O3S.ClH/c1-20(2)11-12-21(18-19-14-8-4-6-10-16(14)26-18)17(23)13-7-3-5-9-15(13)22(24)25;/h3-10H,11-12H2,1-2H3;1H
InChIKeyRTOYZCCUTFDFDC-UHFFFAOYSA-N
XLogP3.83
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide
CID 51533329
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43961594
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7508100
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026835
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7510762
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide
CID 41348084
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925046
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925374
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925716
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 44931408
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
CID 7577329
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 43961200

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride (CID 44922680) is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride is CN(C)CCN(C(=O)c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride?
The InChIKey is RTOYZCCUTFDFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S.ClH/c1-20(2)11-12-21(18-19-14-8-4-6-10-16(14)26-18)17(23)13-7-3-5-9-15(13)22(24)25;/h3-10H,11-12H2,1-2H3;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride has a molecular weight of 406.90 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44922680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).