methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate

C12H12N4O4S — CID 114403865

IUPACmethyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCc2csc(C)n2)n1
InChIInChI=1S/C12H12N4O4S/c1-7-14-8(6-21-7)5-13-11-10(16(18)19)4-3-9(15-11)12(17)20-2/h3-4,6H,5H2,1-2H3,(H,13,15)
InChIKeySGBKDECBRZOZDG-UHFFFAOYSA-N
MW308.32 g/mol
LogP2.15
Rot. Bonds5

About methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate

methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate (PubChem CID 114403865) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate
PubChem CID114403865
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Namemethyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCc2csc(C)n2)n1
InChIInChI=1S/C12H12N4O4S/c1-7-14-8(6-21-7)5-13-11-10(16(18)19)4-3-9(15-11)12(17)20-2/h3-4,6H,5H2,1-2H3,(H,13,15)
InChIKeySGBKDECBRZOZDG-UHFFFAOYSA-N
XLogP2.15
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
CID 114403662
methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate
CID 114404332
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
CID 47230333
methyl 6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyridine-2-carboxylate
CID 114404763
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide
CID 103740603
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 61283628
methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404683
methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404218
methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
CID 114404408

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate (CID 114403865) is methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(NCc2csc(C)n2)n1.
What is the InChIKey of methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate?
The InChIKey is SGBKDECBRZOZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-7-14-8(6-21-7)5-13-11-10(16(18)19)4-3-9(15-11)12(17)20-2/h3-4,6H,5H2,1-2H3,(H,13,15).
What are the key properties of methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate?
methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate has a molecular weight of 308.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).