ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate

C26H31NO5S — CID 68617186

IUPACethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCc2sc(-c3cccc(OC)c3)nc2C)cc1C)OCC
InChIInChI=1S/C26H31NO5S/c1-6-30-23(26(28)31-7-2)15-19-11-12-22(13-17(19)3)32-16-24-18(4)27-25(33-24)20-9-8-10-21(14-20)29-5/h8-14,23H,6-7,15-16H2,1-5H3
InChIKeyYZVHVDXWAHKGMO-UHFFFAOYSA-N
MW469.60 g/mol
LogP5.53
Rot. Bonds11

About ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate

ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate (PubChem CID 68617186) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate
PubChem CID68617186
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC Nameethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCc2sc(-c3cccc(OC)c3)nc2C)cc1C)OCC
InChIInChI=1S/C26H31NO5S/c1-6-30-23(26(28)31-7-2)15-19-11-12-22(13-17(19)3)32-16-24-18(4)27-25(33-24)20-9-8-10-21(14-20)29-5/h8-14,23H,6-7,15-16H2,1-5H3
InChIKeyYZVHVDXWAHKGMO-UHFFFAOYSA-N
XLogP5.53
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
CID 68616726
1-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]propan-2-one
CID 82302253
methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate
CID 68616602
N-[(4-methoxyphenyl)methyl]-2-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetamide
CID 110329472
(2-bromo-4-methyl-1,3-thiazol-5-yl)methanol;ethyl (2R)-3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-ethoxypropanoate;ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate
CID 157068246
N-[4-(dimethylamino)phenyl]-2-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]acetamide
CID 110329505
4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]butan-2-one
CID 20720988
2-(dimethylamino)-1-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 143281589
2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980611
2-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 110329457
ethyl 2-[(3-methoxyphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 53263563
(2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 68617862

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate (CID 68617186) is ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate is CCOC(=O)C(Cc1ccc(OCc2sc(-c3cccc(OC)c3)nc2C)cc1C)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate?
The InChIKey is YZVHVDXWAHKGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-6-30-23(26(28)31-7-2)15-19-11-12-22(13-17(19)3)32-16-24-18(4)27-25(33-24)20-9-8-10-21(14-20)29-5/h8-14,23H,6-7,15-16H2,1-5H3.
What are the key properties of ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate?
ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate has a molecular weight of 469.60 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate is sourced from PubChem (CID 68617186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).