3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide

C12H12N4O3S — CID 115548761

IUPAC3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
SMILESCNc1cccc(C(=O)NCc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3S/c1-13-9-4-2-3-8(11(9)16(18)19)12(17)15-7-10-14-5-6-20-10/h2-6,13H,7H2,1H3,(H,15,17)
InChIKeyZLQCIPJSRQCKMX-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.02
Rot. Bonds5

About 3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide

3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide (PubChem CID 115548761) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
PubChem CID115548761
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
SMILESCNc1cccc(C(=O)NCc2nccs2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3S/c1-13-9-4-2-3-8(11(9)16(18)19)12(17)15-7-10-14-5-6-20-10/h2-6,13H,7H2,1H3,(H,15,17)
InChIKeyZLQCIPJSRQCKMX-UHFFFAOYSA-N
XLogP2.02
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.02
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)-2-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 115548346
2-(methylamino)-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 115936633
N-[(3-bromothiophen-2-yl)methyl]-3-(methylamino)-2-nitrobenzamide
CID 115549297
2-(methylamino)-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 60972399
2-hydroxy-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 103800073
3-(methylamino)-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106408432
3-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 115548497
3-(methylamino)-2-nitro-N-pentylbenzamide
CID 115548093
3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 110463662
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
2,6-dihydroxy-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 113346793

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide?
The IUPAC name of 3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide (CID 115548761) is 3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide.
What is the SMILES notation for 3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide?
The canonical SMILES for 3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide is CNc1cccc(C(=O)NCc2nccs2)c1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide?
The InChIKey is ZLQCIPJSRQCKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-13-9-4-2-3-8(11(9)16(18)19)12(17)15-7-10-14-5-6-20-10/h2-6,13H,7H2,1H3,(H,15,17).
What are the key properties of 3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide?
3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide has a molecular weight of 292.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide is sourced from PubChem (CID 115548761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).