4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid

C9H14N2O3S — CID 103261428

IUPAC4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)ONCc1csc(C(=O)O)n1
InChIInChI=1S/C9H14N2O3S/c1-9(2,3)14-10-4-6-5-15-7(11-6)8(12)13/h5,10H,4H2,1-3H3,(H,12,13)
InChIKeyREKPLDVWEXFIBX-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.66
Rot. Bonds4

About 4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103261428) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103261428
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)ONCc1csc(C(=O)O)n1
InChIInChI=1S/C9H14N2O3S/c1-9(2,3)14-10-4-6-5-15-7(11-6)8(12)13/h5,10H,4H2,1-3H3,(H,12,13)
InChIKeyREKPLDVWEXFIBX-UHFFFAOYSA-N
XLogP1.66
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 106278446
4-[[2-(2-methoxyethoxy)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243896
4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103260899
4-(methylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61024778
4-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103256731
4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[[(2-methylcyclopentyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 107419483
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103237562
4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233530

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103261428) is 4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid is CC(C)(C)ONCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is REKPLDVWEXFIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-9(2,3)14-10-4-6-5-15-7(11-6)8(12)13/h5,10H,4H2,1-3H3,(H,12,13).
What are the key properties of 4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 230.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103261428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).