N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide

C22H17N3O4S — CID 41110198

IUPACN-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
SMILESCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C22H17N3O4S/c1-29-18-11-12-19-20(13-18)30-22(23-19)24(14-15-5-3-2-4-6-15)21(26)16-7-9-17(10-8-16)25(27)28/h2-13H,14H2,1H3
InChIKeyASDRFXWPGSEHDY-UHFFFAOYSA-N
MW419.46 g/mol
LogP5.06
Rot. Bonds6

About N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide

N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide (PubChem CID 41110198) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
PubChem CID41110198
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC NameN-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
SMILESCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C22H17N3O4S/c1-29-18-11-12-19-20(13-18)30-22(23-19)24(14-15-5-3-2-4-6-15)21(26)16-7-9-17(10-8-16)25(27)28/h2-13H,14H2,1H3
InChIKeyASDRFXWPGSEHDY-UHFFFAOYSA-N
XLogP5.06
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 55.06
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-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 18587392
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 41110211
N-benzyl-6-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 134016037
N-benzyl-3-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110197
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(propan-2-ylsulfamoyl)benzamide
CID 16597575
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41110107
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41110232
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41110261
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41115335
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40982929
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 41110246
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 52893645

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The IUPAC name of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide (CID 41110198) is N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide is COc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The InChIKey is ASDRFXWPGSEHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-29-18-11-12-19-20(13-18)30-22(23-19)24(14-15-5-3-2-4-6-15)21(26)16-7-9-17(10-8-16)25(27)28/h2-13H,14H2,1H3.
What are the key properties of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide has a molecular weight of 419.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 41110198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).