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

C23H19BrN2O3S — CID 29486456

IUPAC[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate
SMILESCOc1ccc(Br)cc1-c1nc(COC(=O)CCc2ccc3ccccc3n2)cs1
InChIInChI=1S/C23H19BrN2O3S/c1-28-21-10-7-16(24)12-19(21)23-26-18(14-30-23)13-29-22(27)11-9-17-8-6-15-4-2-3-5-20(15)25-17/h2-8,10,12,14H,9,11,13H2,1H3
InChIKeyQYVXQYNKRHCFTP-UHFFFAOYSA-N
MW483.39 g/mol
LogP5.81
Rot. Bonds7

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

[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate (PubChem CID 29486456) has the molecular formula C23H19BrN2O3S and a molecular weight of 483.39 g/mol. Its IUPAC name is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate.

Molecular Properties

Compound Name[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate
PubChem CID29486456
Molecular FormulaC23H19BrN2O3S
Molecular Weight483.39 g/mol
Exact Mass482.03
IUPAC Name[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate
SMILESCOc1ccc(Br)cc1-c1nc(COC(=O)CCc2ccc3ccccc3n2)cs1
InChIInChI=1S/C23H19BrN2O3S/c1-28-21-10-7-16(24)12-19(21)23-26-18(14-30-23)13-29-22(27)11-9-17-8-6-15-4-2-3-5-20(15)25-17/h2-8,10,12,14H,9,11,13H2,1H3
InChIKeyQYVXQYNKRHCFTP-UHFFFAOYSA-N
XLogP5.81
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2,4-dimethoxyphenyl)acetate
CID 43027401
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate
CID 31412723
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 16523986
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
CID 16525618
3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid
CID 119911824
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509878
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
CID 33107417
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 6-methylpyridine-3-carboxylate
CID 31604302
3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine
CID 116888272
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate
CID 16539995
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16608100
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776265

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate?
The IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate (CID 29486456) is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate.
What is the SMILES notation for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate?
The canonical SMILES for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate is COc1ccc(Br)cc1-c1nc(COC(=O)CCc2ccc3ccccc3n2)cs1.
What is the InChIKey of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate?
The InChIKey is QYVXQYNKRHCFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3S/c1-28-21-10-7-16(24)12-19(21)23-26-18(14-30-23)13-29-22(27)11-9-17-8-6-15-4-2-3-5-20(15)25-17/h2-8,10,12,14H,9,11,13H2,1H3.
What are the key properties of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate?
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate has a molecular weight of 483.39 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate is sourced from PubChem (CID 29486456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).