N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide

C13H14N4O3S — CID 115548885

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)Nc2nc(C)c(C)s2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-7-8(2)21-13(15-7)16-12(18)9-5-4-6-10(14-3)11(9)17(19)20/h4-6,14H,1-3H3,(H,15,16,18)
InChIKeyJZEYJMHSOUMGRE-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.96
Rot. Bonds4

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide (PubChem CID 115548885) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide
PubChem CID115548885
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)Nc2nc(C)c(C)s2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-7-8(2)21-13(15-7)16-12(18)9-5-4-6-10(14-3)11(9)17(19)20/h4-6,14H,1-3H3,(H,15,16,18)
InChIKeyJZEYJMHSOUMGRE-UHFFFAOYSA-N
XLogP2.96
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.96
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

3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 115548311
N-(4-fluorophenyl)-3-(methylamino)-2-nitrobenzamide
CID 115548321
3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide
CID 115548768
3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 116788082
2-(methylamino)-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 37201234
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide
CID 7916016
5-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-fluoro-2-nitrobenzamide
CID 62185341
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-fluoro-4-methylbenzamide
CID 79769818
3-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 115548497
3-(methylamino)-2-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 115548346
N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide
CID 115548532
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-propan-2-ylsulfanylbenzamide
CID 47098613

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide (CID 115548885) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide is CNc1cccc(C(=O)Nc2nc(C)c(C)s2)c1[N+](=O)[O-].
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide?
The InChIKey is JZEYJMHSOUMGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-7-8(2)21-13(15-7)16-12(18)9-5-4-6-10(14-3)11(9)17(19)20/h4-6,14H,1-3H3,(H,15,16,18).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide has a molecular weight of 306.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 115548885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).