N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide

C23H19N3O5S — CID 41115335

IUPACN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C23H19N3O5S/c1-30-18-12-13-19(31-2)21-20(18)24-23(32-21)25(14-15-6-4-3-5-7-15)22(27)16-8-10-17(11-9-16)26(28)29/h3-13H,14H2,1-2H3
InChIKeyOFTGGZOUSTUOOA-UHFFFAOYSA-N
MW449.49 g/mol
LogP5.07
Rot. Bonds7

About N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide

N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide (PubChem CID 41115335) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
PubChem CID41115335
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC NameN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C23H19N3O5S/c1-30-18-12-13-19(31-2)21-20(18)24-23(32-21)25(14-15-6-4-3-5-7-15)22(27)16-8-10-17(11-9-16)26(28)29/h3-13H,14H2,1-2H3
InChIKeyOFTGGZOUSTUOOA-UHFFFAOYSA-N
XLogP5.07
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 8670883
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 41115361
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 41115421
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41110198
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 8670812
N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 41115410
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 71962433
4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996101
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572640
N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41115551
N-benzyl-4-[cyclopropyl(methyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41364399
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 41115490

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The IUPAC name of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide (CID 41115335) is N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide is COc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The InChIKey is OFTGGZOUSTUOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-30-18-12-13-19(31-2)21-20(18)24-23(32-21)25(14-15-6-4-3-5-7-15)22(27)16-8-10-17(11-9-16)26(28)29/h3-13H,14H2,1-2H3.
What are the key properties of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide has a molecular weight of 449.49 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 41115335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).