N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide

C17H14N4O6S — CID 19214372

IUPACN-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
SMILESCCOc1cccc2sc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)nc12
InChIInChI=1S/C17H14N4O6S/c1-3-27-13-5-4-6-14-15(13)18-17(28-14)19-16(22)10-7-11(20(23)24)9(2)12(8-10)21(25)26/h4-8H,3H2,1-2H3,(H,18,19,22)
InChIKeyWPZWWDWCAYRMHG-UHFFFAOYSA-N
MW402.39 g/mol
LogP4.07
Rot. Bonds6

About N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide

N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide (PubChem CID 19214372) has the molecular formula C17H14N4O6S and a molecular weight of 402.39 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
PubChem CID19214372
Molecular FormulaC17H14N4O6S
Molecular Weight402.39 g/mol
Exact Mass402.06
IUPAC NameN-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
SMILESCCOc1cccc2sc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)nc12
InChIInChI=1S/C17H14N4O6S/c1-3-27-13-5-4-6-14-15(13)18-17(28-14)19-16(22)10-7-11(20(23)24)9(2)12(8-10)21(25)26/h4-8H,3H2,1-2H3,(H,18,19,22)
InChIKeyWPZWWDWCAYRMHG-UHFFFAOYSA-N
XLogP4.07
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 19214358
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739184
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 3344551
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 19214365
2-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 5185443
N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 958996
3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4152355
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 867640
2-bromo-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3431686
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 53269035
2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-nitrophenyl)ethanone;hydrobromide
CID 19234250

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide (CID 19214372) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide is CCOc1cccc2sc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)nc12.
What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide?
The InChIKey is WPZWWDWCAYRMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6S/c1-3-27-13-5-4-6-14-15(13)18-17(28-14)19-16(22)10-7-11(20(23)24)9(2)12(8-10)21(25)26/h4-8H,3H2,1-2H3,(H,18,19,22).
What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide?
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide has a molecular weight of 402.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 19214372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).