N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride

C20H22ClFN4O3S — CID 44925374

IUPACN-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccccc1[N+](=O)[O-])c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C20H21FN4O3S.ClH/c1-3-23(4-2)11-12-24(19(26)15-7-5-6-8-17(15)25(27)28)20-22-16-10-9-14(21)13-18(16)29-20;/h5-10,13H,3-4,11-12H2,1-2H3;1H
InChIKeyDWHSFQBLPVYAHB-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.75
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride (PubChem CID 44925374) has the molecular formula C20H22ClFN4O3S and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
PubChem CID44925374
Molecular FormulaC20H22ClFN4O3S
Molecular Weight452.94 g/mol
Exact Mass452.11
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccccc1[N+](=O)[O-])c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C20H21FN4O3S.ClH/c1-3-23(4-2)11-12-24(19(26)15-7-5-6-8-17(15)25(27)28)20-22-16-10-9-14(21)13-18(16)29-20;/h5-10,13H,3-4,11-12H2,1-2H3;1H
InChIKeyDWHSFQBLPVYAHB-UHFFFAOYSA-N
XLogP4.75
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.75
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-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925046
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925716
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 24761859
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 44922680
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 7511319
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)furan-2-carboxamide;hydrochloride
CID 16808541
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride
CID 44925718
5-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44929841
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44925316
N-[2-(diethylamino)ethyl]-2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16896530
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride
CID 44925513
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 7294762

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride (CID 44925374) is N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccccc1[N+](=O)[O-])c1nc2ccc(F)cc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride?
The InChIKey is DWHSFQBLPVYAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S.ClH/c1-3-23(4-2)11-12-24(19(26)15-7-5-6-8-17(15)25(27)28)20-22-16-10-9-14(21)13-18(16)29-20;/h5-10,13H,3-4,11-12H2,1-2H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride has a molecular weight of 452.94 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44925374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).