ethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate

C12H20N2O3S — CID 113238948

IUPACethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN(C)C(C)(C)CO)cs1
InChIInChI=1S/C12H20N2O3S/c1-5-17-11(16)10-13-9(7-18-10)6-14(4)12(2,3)8-15/h7,15H,5-6,8H2,1-4H3
InChIKeyVXKHBGFBFSIHEU-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.52
Rot. Bonds6

About ethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate

ethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate (PubChem CID 113238948) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate
PubChem CID113238948
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Nameethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN(C)C(C)(C)CO)cs1
InChIInChI=1S/C12H20N2O3S/c1-5-17-11(16)10-13-9(7-18-10)6-14(4)12(2,3)8-15/h7,15H,5-6,8H2,1-4H3
InChIKeyVXKHBGFBFSIHEU-UHFFFAOYSA-N
XLogP1.52
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-aminoethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylate
CID 62686652
ethyl 4-propyl-1,3-thiazole-2-carboxylate
CID 62042144
ethyl 4-tert-butyl-1,3-thiazole-2-carboxylate
CID 21075145
2-methyl-2-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]propan-1-ol
CID 115638035
ethyl 4-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylate
CID 121302206
ethyl 4-formyl-1,3-thiazole-2-carboxylate;ethyl 4-(hydroxymethyl)-1,3-thiazole-2-carboxylate
CID 159426048
ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697900
ethyl 4-[[[(1S)-1-(1-benzofuran-2-yl)ethyl]-methylamino]methyl]-1,3-thiazole-2-carboxylate
CID 51964388
ethyl 4-[1-hydroxypropan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698241
ethyl 4-(3-aminobutylsulfanylmethyl)-1,3-thiazole-2-carboxylate
CID 66235057
ethyl 4-[(3,3-dimethylcyclobutyl)methyl]-1,3-thiazole-2-carboxylate
CID 121302207
ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate
CID 126661518

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate (CID 113238948) is ethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(CN(C)C(C)(C)CO)cs1.
What is the InChIKey of ethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate?
The InChIKey is VXKHBGFBFSIHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-5-17-11(16)10-13-9(7-18-10)6-14(4)12(2,3)8-15/h7,15H,5-6,8H2,1-4H3.
What are the key properties of ethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate has a molecular weight of 272.37 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 113238948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).