(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

C36H46Br2N2O9S2 — CID 157068246

IUPAC(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
SMILESCCOC(=O)[C@@H](Cc1ccc(O)cc1)OCC.CCOC(=O)[C@@H](Cc1ccc(OCc2sc(Br)nc2C)cc1)OCC.Cc1nc(Br)sc1CO
InChIInChI=1S/C18H22BrNO4S.C13H18O4.C5H6BrNOS/c1-4-22-15(17(21)23-5-2)10-13-6-8-14(9-7-13)24-11-16-12(3)20-18(19)25-16;1-3-16-12(13(15)17-4-2)9-10-5-7-11(14)8-6-10;1-3-4(2-8)9-5(6)7-3/h6-9,15H,4-5,10-11H2,1-3H3;5-8,12,14H,3-4,9H2,1-2H3;8H,2H2,1H3/t15-;12-;/m11./s1
InChIKeyACCZBADDHFLOAC-BXQSFLCVSA-N
MW874.71 g/mol
LogP7.91
Rot. Bonds16

About (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

(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 (PubChem CID 157068246) has the molecular formula C36H46Br2N2O9S2 and a molecular weight of 874.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157068246
Molecular FormulaC36H46Br2N2O9S2
Molecular Weight874.71 g/mol
Exact Mass872.10
IUPAC Name(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
SMILESCCOC(=O)[C@@H](Cc1ccc(O)cc1)OCC.CCOC(=O)[C@@H](Cc1ccc(OCc2sc(Br)nc2C)cc1)OCC.Cc1nc(Br)sc1CO
InChIInChI=1S/C18H22BrNO4S.C13H18O4.C5H6BrNOS/c1-4-22-15(17(21)23-5-2)10-13-6-8-14(9-7-13)24-11-16-12(3)20-18(19)25-16;1-3-16-12(13(15)17-4-2)9-10-5-7-11(14)8-6-10;1-3-4(2-8)9-5(6)7-3/h6-9,15H,4-5,10-11H2,1-3H3;5-8,12,14H,3-4,9H2,1-2H3;8H,2H2,1H3/t15-;12-;/m11./s1
InChIKeyACCZBADDHFLOAC-BXQSFLCVSA-N
XLogP7.91
TPSA146.53 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.71
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Related Compounds

ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate
CID 121370835
ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate
CID 68557446
ethyl 2-ethoxy-3-[4-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]propanoate
CID 142687427
ethyl (2R)-2-ethoxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoate
CID 10477742
ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate
CID 142699943
ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 22168762
ethyl 3-(4-hydroxyphenyl)-2-(4-methylphenoxy)propanoate
CID 18626029
ethyl 3-[4-[(E)-3-[4-(4-bromophenyl)phenyl]-2-methylbut-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10280334
propan-2-yl 2-ethoxy-3-(4-hydroxyphenyl)propanoate
CID 68679680
ethyl 2-ethoxy-3-[4-[[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]propanoate
CID 68617186

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)[C@@H](Cc1ccc(O)cc1)OCC.CCOC(=O)[C@@H](Cc1ccc(OCc2sc(Br)nc2C)cc1)OCC.Cc1nc(Br)sc1CO.
What is the InChIKey of (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?
The InChIKey is ACCZBADDHFLOAC-BXQSFLCVSA-N. The full InChI is InChI=1S/C18H22BrNO4S.C13H18O4.C5H6BrNOS/c1-4-22-15(17(21)23-5-2)10-13-6-8-14(9-7-13)24-11-16-12(3)20-18(19)25-16;1-3-16-12(13(15)17-4-2)9-10-5-7-11(14)8-6-10;1-3-4(2-8)9-5(6)7-3/h6-9,15H,4-5,10-11H2,1-3H3;5-8,12,14H,3-4,9H2,1-2H3;8H,2H2,1H3/t15-;12-;/m11./s1.
What are the key properties of (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?
(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 has a molecular weight of 874.71 g/mol, XLogP of 7.91, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157068246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).