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

C12H12N4O3S — CID 115548311

IUPAC3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)Nc2ncc(C)s2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3S/c1-7-6-14-12(20-7)15-11(17)8-4-3-5-9(13-2)10(8)16(18)19/h3-6,13H,1-2H3,(H,14,15,17)
InChIKeySJYXRKGPXVBSAG-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.65
Rot. Bonds4

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

3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide (PubChem CID 115548311) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
PubChem CID115548311
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)Nc2ncc(C)s2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3S/c1-7-6-14-12(20-7)15-11(17)8-4-3-5-9(13-2)10(8)16(18)19/h3-6,13H,1-2H3,(H,14,15,17)
InChIKeySJYXRKGPXVBSAG-UHFFFAOYSA-N
XLogP2.65
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.65
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

N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide
CID 115548885
2-hydrazinyl-N-(5-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 115937021
3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 116788082
N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide
CID 115548532
N-(4-fluorophenyl)-3-(methylamino)-2-nitrobenzamide
CID 115548321
2-benzamido-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 35935216
3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide
CID 115548768
3-fluoro-2-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 175919780
5-fluoro-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 51889946
3-(methylamino)-2-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 115548346
2-methoxy-N-(5-methyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 46557890
3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 115548761

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of 3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide (CID 115548311) is 3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for 3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide is CNc1cccc(C(=O)Nc2ncc(C)s2)c1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide?
The InChIKey is SJYXRKGPXVBSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-7-6-14-12(20-7)15-11(17)8-4-3-5-9(13-2)10(8)16(18)19/h3-6,13H,1-2H3,(H,14,15,17).
What are the key properties of 3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide?
3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide has a molecular weight of 292.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 115548311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).