N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide

C23H19N3O3S — CID 41116041

IUPACN-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
SMILESCc1cc2nc(N(Cc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)sc2cc1C
InChIInChI=1S/C23H19N3O3S/c1-15-11-20-21(12-16(15)2)30-23(24-20)25(14-17-7-4-3-5-8-17)22(27)18-9-6-10-19(13-18)26(28)29/h3-13H,14H2,1-2H3
InChIKeyBXRPFGODLXTHHC-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.67
Rot. Bonds5

About N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide

N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide (PubChem CID 41116041) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
PubChem CID41116041
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC NameN-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
SMILESCc1cc2nc(N(Cc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)sc2cc1C
InChIInChI=1S/C23H19N3O3S/c1-15-11-20-21(12-16(15)2)30-23(24-20)25(14-17-7-4-3-5-8-17)22(27)18-9-6-10-19(13-18)26(28)29/h3-13H,14H2,1-2H3
InChIKeyBXRPFGODLXTHHC-UHFFFAOYSA-N
XLogP5.67
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41116033
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 30713066
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41110107
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 41110729
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 41116053
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995783
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41110198
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 41110089
N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16841720
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44924983
N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055926
N-(4-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-3-ylmethyl)benzamide
CID 40983351

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide (CID 41116041) is N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide is Cc1cc2nc(N(Cc3ccccc3)C(=O)c3cccc([N+](=O)[O-])c3)sc2cc1C.
What is the InChIKey of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The InChIKey is BXRPFGODLXTHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-15-11-20-21(12-16(15)2)30-23(24-20)25(14-17-7-4-3-5-8-17)22(27)18-9-6-10-19(13-18)26(28)29/h3-13H,14H2,1-2H3.
What are the key properties of N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide has a molecular weight of 417.49 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 41116041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).