methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate

C13H13NO2S — CID 80572742

IUPACmethyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(CCc2ccccc2)s1
InChIInChI=1S/C13H13NO2S/c1-16-13(15)11-9-14-12(17-11)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyHEPZKPVZVJSKLJ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.71
Rot. Bonds4

About methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate

methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate (PubChem CID 80572742) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate
PubChem CID80572742
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Namemethyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(CCc2ccccc2)s1
InChIInChI=1S/C13H13NO2S/c1-16-13(15)11-9-14-12(17-11)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyHEPZKPVZVJSKLJ-UHFFFAOYSA-N
XLogP2.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 69197930
methyl 2-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 86336679
1-[2-(2-phenylethyl)-1,3-thiazol-5-yl]ethanol
CID 62651396
2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 165499329
2-phenylethyl 2-amino-1,3-thiazole-5-carboxylate
CID 170550057
2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82191076
methyl 2-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylate
CID 80572631
pyridin-2-ylmethyl 2-propyl-1,3-thiazole-5-carboxylate
CID 21415069
methyl 2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 80572026
methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate
CID 141109635
methyl 3-(2-phenylethylamino)thieno[2,3-b]pyridine-2-carboxylate
CID 156621154
methyl 2-[3-(4-methylphenyl)propanoylamino]-1,3-thiazole-5-carboxylate
CID 18121924

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate (CID 80572742) is methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(CCc2ccccc2)s1.
What is the InChIKey of methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is HEPZKPVZVJSKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-16-13(15)11-9-14-12(17-11)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate?
methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 247.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-phenylethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80572742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).