N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide

C16H13N3O3S — CID 7202719

IUPACN-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
SMILESCCc1cccc2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C16H13N3O3S/c1-2-10-4-3-5-13-14(10)17-16(23-13)18-15(20)11-6-8-12(9-7-11)19(21)22/h3-9H,2H2,1H3,(H,17,18,20)
InChIKeyFTXYCVJNOTXZBP-UHFFFAOYSA-N
MW327.37 g/mol
LogP4.02
Rot. Bonds4

About N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide

N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide (PubChem CID 7202719) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
PubChem CID7202719
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC NameN-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
SMILESCCc1cccc2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C16H13N3O3S/c1-2-10-4-3-5-13-14(10)17-16(23-13)18-15(20)11-6-8-12(9-7-11)19(21)22/h3-9H,2H2,1H3,(H,17,18,20)
InChIKeyFTXYCVJNOTXZBP-UHFFFAOYSA-N
XLogP4.02
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
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-(4-ethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 7202698
(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 7202879
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 41235427
3-bromo-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 7202745
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41235388
N-(4-ethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 7189824
4-[bis(prop-2-enyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 16825435
4-[benzyl(methyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41235454
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 41235420
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanylbenzamide
CID 41147133
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 43952137

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The IUPAC name of N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide (CID 7202719) is N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide is CCc1cccc2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The InChIKey is FTXYCVJNOTXZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-2-10-4-3-5-13-14(10)17-16(23-13)18-15(20)11-6-8-12(9-7-11)19(21)22/h3-9H,2H2,1H3,(H,17,18,20).
What are the key properties of N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide has a molecular weight of 327.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 7202719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).