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

C15H18N2O3S — CID 39159604

IUPAC2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate
SMILESC[NH+](CCO)Cc1ccccc1-c1nc(CC(=O)[O-])cs1
InChIInChI=1S/C15H18N2O3S/c1-17(6-7-18)9-11-4-2-3-5-13(11)15-16-12(10-21-15)8-14(19)20/h2-5,10,18H,6-9H2,1H3,(H,19,20)
InChIKeyADJLTCNIMLLDIR-UHFFFAOYSA-N
MW306.39 g/mol
LogP-0.89
Rot. Bonds7

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

2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate (PubChem CID 39159604) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate
PubChem CID39159604
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate
SMILESC[NH+](CCO)Cc1ccccc1-c1nc(CC(=O)[O-])cs1
InChIInChI=1S/C15H18N2O3S/c1-17(6-7-18)9-11-4-2-3-5-13(11)15-16-12(10-21-15)8-14(19)20/h2-5,10,18H,6-9H2,1H3,(H,19,20)
InChIKeyADJLTCNIMLLDIR-UHFFFAOYSA-N
XLogP-0.89
TPSA77.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]-1,3-thiazol-4-yl]acetate
CID 39159544
2-[2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159584
sodium 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 4671727
2-[2-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate
CID 42232157
2-[2-[4-[(diethylazaniumyl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159760
2-methyl-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 108737460
2-[2-(2-aminophenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 82548145
2-[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159599
ethyl 2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 78908719
2-[2-[2-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-N-methyl-N-phenylacetamide
CID 110450447
2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate
CID 42302082
2-[2-[2-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-N-(3-methoxypropyl)acetamide
CID 110450334

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate (CID 39159604) is 2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate is C[NH+](CCO)Cc1ccccc1-c1nc(CC(=O)[O-])cs1.
What is the InChIKey of 2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is ADJLTCNIMLLDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-17(6-7-18)9-11-4-2-3-5-13(11)15-16-12(10-21-15)8-14(19)20/h2-5,10,18H,6-9H2,1H3,(H,19,20).
What are the key properties of 2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate?
2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 306.39 g/mol, XLogP of -0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-hydroxyethyl(methyl)azaniumyl]methyl]phenyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 39159604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).