N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide

C17H14N4O4S — CID 4059054

IUPACN-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide
SMILESCC(=O)Nc1nc2c(C)cc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1
InChIInChI=1S/C17H14N4O4S/c1-9-7-12(8-14-15(9)20-17(26-14)18-10(2)22)19-16(23)11-3-5-13(6-4-11)21(24)25/h3-8H,1-2H3,(H,19,23)(H,18,20,22)
InChIKeyVOQPDGWCGVKOSQ-UHFFFAOYSA-N
MW370.39 g/mol
LogP3.72
Rot. Bonds4

About N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide

N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide (PubChem CID 4059054) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide
PubChem CID4059054
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC NameN-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide
SMILESCC(=O)Nc1nc2c(C)cc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1
InChIInChI=1S/C17H14N4O4S/c1-9-7-12(8-14-15(9)20-17(26-14)18-10(2)22)19-16(23)11-3-5-13(6-4-11)21(24)25/h3-8H,1-2H3,(H,19,23)(H,18,20,22)
InChIKeyVOQPDGWCGVKOSQ-UHFFFAOYSA-N
XLogP3.72
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-fluoro-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)benzamide
CID 91680520
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 747456
N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)-4-propan-2-ylbenzamide
CID 91680411
4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 43004313
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 7202719
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 7926912
N-[6-[(2,4-dimethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]acetamide
CID 46325920
N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291220
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579392
N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46291137

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide?
The IUPAC name of N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide (CID 4059054) is N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide?
The canonical SMILES for N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide is CC(=O)Nc1nc2c(C)cc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1.
What is the InChIKey of N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide?
The InChIKey is VOQPDGWCGVKOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-9-7-12(8-14-15(9)20-17(26-14)18-10(2)22)19-16(23)11-3-5-13(6-4-11)21(24)25/h3-8H,1-2H3,(H,19,23)(H,18,20,22).
What are the key properties of N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide?
N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide has a molecular weight of 370.39 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide is sourced from PubChem (CID 4059054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).