N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide

C20H21BrN4O3S — CID 41345232

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C20H21BrN4O3S/c1-3-23(4-2)11-12-24(19(26)14-5-8-16(9-6-14)25(27)28)20-22-17-10-7-15(21)13-18(17)29-20/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyKNHMPMYTICUPSI-UHFFFAOYSA-N
MW477.38 g/mol
LogP4.96
Rot. Bonds8

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide (PubChem CID 41345232) has the molecular formula C20H21BrN4O3S and a molecular weight of 477.38 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
PubChem CID41345232
Molecular FormulaC20H21BrN4O3S
Molecular Weight477.38 g/mol
Exact Mass476.05
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
SMILESCCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C20H21BrN4O3S/c1-3-23(4-2)11-12-24(19(26)14-5-8-16(9-6-14)25(27)28)20-22-17-10-7-15(21)13-18(17)29-20/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyKNHMPMYTICUPSI-UHFFFAOYSA-N
XLogP4.96
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 54.96
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-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
CID 18563986
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 43959508
N-[2-(diethylamino)ethyl]-4-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 41045503
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41045415
N-[2-(diethylamino)ethyl]-4-ethylsulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 41045501
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide
CID 43959537
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026996
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44924983
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride
CID 44925557
N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928122
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507604
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride
CID 44925513

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide (CID 41345232) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide is CCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide?
The InChIKey is KNHMPMYTICUPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S/c1-3-23(4-2)11-12-24(19(26)14-5-8-16(9-6-14)25(27)28)20-22-17-10-7-15(21)13-18(17)29-20/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide has a molecular weight of 477.38 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 41345232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).