4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide

C16H14N4O3S — CID 43004313

IUPAC4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
SMILESCc1cc(C)c2nc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C16H14N4O3S/c1-8-5-9(2)14-13(6-8)24-16(18-14)19-15(21)10-3-4-11(17)12(7-10)20(22)23/h3-7H,17H2,1-2H3,(H,18,19,21)
InChIKeyOJJPKSFCVLQOGH-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.66
Rot. Bonds3

About 4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide

4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide (PubChem CID 43004313) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
PubChem CID43004313
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
SMILESCc1cc(C)c2nc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C16H14N4O3S/c1-8-5-9(2)14-13(6-8)24-16(18-14)19-15(21)10-3-4-11(17)12(7-10)20(22)23/h3-7H,17H2,1-2H3,(H,18,19,21)
InChIKeyOJJPKSFCVLQOGH-UHFFFAOYSA-N
XLogP3.66
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 747456
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7494672
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7549250
4-(4-acetylpiperazin-1-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 46665576
methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 7926912
ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 26264470
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
CID 115661232
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579392
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3318366
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 1355448

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide (CID 43004313) is 4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide is Cc1cc(C)c2nc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of 4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The InChIKey is OJJPKSFCVLQOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-8-5-9(2)14-13(6-8)24-16(18-14)19-15(21)10-3-4-11(17)12(7-10)20(22)23/h3-7H,17H2,1-2H3,(H,18,19,21).
What are the key properties of 4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide has a molecular weight of 342.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 43004313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).