methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate

C14H14BrNO4S — CID 136871140

IUPACmethyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(-c2cc(Br)c(O)c(OC)c2)n1
InChIInChI=1S/C14H14BrNO4S/c1-19-11-6-8(5-10(15)13(11)18)14-16-9(7-21-14)3-4-12(17)20-2/h5-7,18H,3-4H2,1-2H3
InChIKeySAGOJZVCINUXMU-UHFFFAOYSA-N
MW372.24 g/mol
LogP3.39
Rot. Bonds5

About methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate (PubChem CID 136871140) has the molecular formula C14H14BrNO4S and a molecular weight of 372.24 g/mol. Its IUPAC name is methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate
PubChem CID136871140
Molecular FormulaC14H14BrNO4S
Molecular Weight372.24 g/mol
Exact Mass370.98
IUPAC Namemethyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(-c2cc(Br)c(O)c(OC)c2)n1
InChIInChI=1S/C14H14BrNO4S/c1-19-11-6-8(5-10(15)13(11)18)14-16-9(7-21-14)3-4-12(17)20-2/h5-7,18H,3-4H2,1-2H3
InChIKeySAGOJZVCINUXMU-UHFFFAOYSA-N
XLogP3.39
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039551
ethyl 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 103485197
methyl 3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039584
2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 4980358
methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039821
methyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propanoate
CID 100677303
2-[2-(3-bromo-4-ethoxy-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 7745185
2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole
CID 116888995
methyl 2-[2-(3-chloro-4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 80574115
N-tert-butyl-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]propanamide
CID 110333309
methyl 3-[2-(dimethylamino)-1,3-thiazol-4-yl]propanoate
CID 107039652
N-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanamide
CID 110333516

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate (CID 136871140) is methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(-c2cc(Br)c(O)c(OC)c2)n1.
What is the InChIKey of methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is SAGOJZVCINUXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S/c1-19-11-6-8(5-10(15)13(11)18)14-16-9(7-21-14)3-4-12(17)20-2/h5-7,18H,3-4H2,1-2H3.
What are the key properties of methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 372.24 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 136871140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).