dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate

C21H18BrNO6S — CID 16571362

IUPACdimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCc2csc(-c3cc(Br)ccc3OC)n2)cc(C(=O)OC)c1
InChIInChI=1S/C21H18BrNO6S/c1-26-18-5-4-14(22)9-17(18)19-23-15(11-30-19)10-29-16-7-12(20(24)27-2)6-13(8-16)21(25)28-3/h4-9,11H,10H2,1-3H3
InChIKeyYCEKPSWTJAIGPC-UHFFFAOYSA-N
MW492.35 g/mol
LogP4.73
Rot. Bonds7

About dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate (PubChem CID 16571362) has the molecular formula C21H18BrNO6S and a molecular weight of 492.35 g/mol. Its IUPAC name is dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
PubChem CID16571362
Molecular FormulaC21H18BrNO6S
Molecular Weight492.35 g/mol
Exact Mass491.00
IUPAC Namedimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCc2csc(-c3cc(Br)ccc3OC)n2)cc(C(=O)OC)c1
InChIInChI=1S/C21H18BrNO6S/c1-26-18-5-4-14(22)9-17(18)19-23-15(11-30-19)10-29-16-7-12(20(24)27-2)6-13(8-16)21(25)28-3/h4-9,11H,10H2,1-3H3
InChIKeyYCEKPSWTJAIGPC-UHFFFAOYSA-N
XLogP4.73
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 27211250
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 6-methylpyridine-3-carboxylate
CID 31604302
methyl 4-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzoate
CID 51173434
dimethyl 5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methoxy]benzene-1,3-dicarboxylate
CID 27264242
[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 2-(2,4-dimethoxyphenyl)acetate
CID 43027401
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-methylfuran-2-carboxylate
CID 33107417
2-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 116888128
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
CID 16525618
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 60671972
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate
CID 16539995

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate (CID 16571362) is dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OCc2csc(-c3cc(Br)ccc3OC)n2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate?
The InChIKey is YCEKPSWTJAIGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO6S/c1-26-18-5-4-14(22)9-17(18)19-23-15(11-30-19)10-29-16-7-12(20(24)27-2)6-13(8-16)21(25)28-3/h4-9,11H,10H2,1-3H3.
What are the key properties of dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate has a molecular weight of 492.35 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 16571362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).