N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide

C22H16N4O5S — CID 41110107

IUPACN-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
SMILESCc1ccc2nc(N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C22H16N4O5S/c1-14-7-8-19-20(9-14)32-22(23-19)24(13-15-5-3-2-4-6-15)21(27)16-10-17(25(28)29)12-18(11-16)26(30)31/h2-12H,13H2,1H3
InChIKeyIETGADVCPIWGLW-UHFFFAOYSA-N
MW448.46 g/mol
LogP5.27
Rot. Bonds6

About N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide

N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide (PubChem CID 41110107) has the molecular formula C22H16N4O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
PubChem CID41110107
Molecular FormulaC22H16N4O5S
Molecular Weight448.46 g/mol
Exact Mass448.08
IUPAC NameN-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
SMILESCc1ccc2nc(N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C22H16N4O5S/c1-14-7-8-19-20(9-14)32-22(23-19)24(13-15-5-3-2-4-6-15)21(27)16-10-17(25(28)29)12-18(11-16)26(30)31/h2-12H,13H2,1H3
InChIKeyIETGADVCPIWGLW-UHFFFAOYSA-N
XLogP5.27
TPSA119.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 55.27
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-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055738
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 41110089
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 41116041
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 7615794
N-benzyl-4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41055287
(E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41110090
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41110198
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41110127
N-benzyl-3,4-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 8670835
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-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41116033

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide (CID 41110107) is N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide is Cc1ccc2nc(N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
The InChIKey is IETGADVCPIWGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5S/c1-14-7-8-19-20(9-14)32-22(23-19)24(13-15-5-3-2-4-6-15)21(27)16-10-17(25(28)29)12-18(11-16)26(30)31/h2-12H,13H2,1H3.
What are the key properties of N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide?
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide has a molecular weight of 448.46 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 41110107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).