2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate

C9H14N2O3S — CID 39159544

IUPAC2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate
SMILESC[NH+](CCO)Cc1nc(CC(=O)[O-])cs1
InChIInChI=1S/C9H14N2O3S/c1-11(2-3-12)5-8-10-7(6-15-8)4-9(13)14/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyVBBBWGLEFCVCDE-UHFFFAOYSA-N
MW230.29 g/mol
LogP-2.56
Rot. Bonds6

About 2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate

2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate (PubChem CID 39159544) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate
PubChem CID39159544
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate
SMILESC[NH+](CCO)Cc1nc(CC(=O)[O-])cs1
InChIInChI=1S/C9H14N2O3S/c1-11(2-3-12)5-8-10-7(6-15-8)4-9(13)14/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyVBBBWGLEFCVCDE-UHFFFAOYSA-N
XLogP-2.56
TPSA77.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-2.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159604
sodium 2-(2-methoxy-1,3-thiazol-4-yl)acetate
CID 90150897
2-[2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate
CID 9148100
2-[2-[2-[(2,6-dichlorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate
CID 9148055
2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 7745392
2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 7745420
2-[2-[2-(2-ethoxyphenoxy)ethyl]-1,3-thiazol-4-yl]acetate
CID 7745513
2-[2-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]acetate
CID 9153877
2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate
CID 9155391
2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159760
2-(2-ethyl-1,3-thiazol-4-yl)-N-methylacetamide
CID 130662599
2-[2-(2-methylprop-2-enyl)-1,3-thiazol-4-yl]acetic acid
CID 82054960

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate (CID 39159544) is 2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate is C[NH+](CCO)Cc1nc(CC(=O)[O-])cs1.
What is the InChIKey of 2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is VBBBWGLEFCVCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-11(2-3-12)5-8-10-7(6-15-8)4-9(13)14/h6,12H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate?
2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 230.29 g/mol, XLogP of -2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 39159544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).