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

C21H20BrNO6S — CID 16523986

IUPAC[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(Br)cc1-c1nc(COC(=O)c2ccc(OC)c(OC)c2OC)cs1
InChIInChI=1S/C21H20BrNO6S/c1-25-16-7-5-12(22)9-15(16)20-23-13(11-30-20)10-29-21(24)14-6-8-17(26-2)19(28-4)18(14)27-3/h5-9,11H,10H2,1-4H3
InChIKeyUOHVVANSCLUKLA-UHFFFAOYSA-N
MW494.36 g/mol
LogP4.96
Rot. Bonds8

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

[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate (PubChem CID 16523986) has the molecular formula C21H20BrNO6S and a molecular weight of 494.36 g/mol. Its IUPAC name is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
PubChem CID16523986
Molecular FormulaC21H20BrNO6S
Molecular Weight494.36 g/mol
Exact Mass493.02
IUPAC Name[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(Br)cc1-c1nc(COC(=O)c2ccc(OC)c(OC)c2OC)cs1
InChIInChI=1S/C21H20BrNO6S/c1-25-16-7-5-12(22)9-15(16)20-23-13(11-30-20)10-29-21(24)14-6-8-17(26-2)19(28-4)18(14)27-3/h5-9,11H,10H2,1-4H3
InChIKeyUOHVVANSCLUKLA-UHFFFAOYSA-N
XLogP4.96
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 8611531
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 6-methylpyridine-3-carboxylate
CID 31604302
[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 1H-indazole-3-carboxylate
CID 16525618
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509878
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-bromo-4-fluorobenzoate
CID 27751529
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate
CID 16539995
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2,4-dimethoxyphenyl)acetate
CID 43027401
dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
CID 16571362
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 16522456
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-hydroxy-5-methoxybenzoate
CID 16542545

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate (CID 16523986) is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate is COc1ccc(Br)cc1-c1nc(COC(=O)c2ccc(OC)c(OC)c2OC)cs1.
What is the InChIKey of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate?
The InChIKey is UOHVVANSCLUKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO6S/c1-25-16-7-5-12(22)9-15(16)20-23-13(11-30-20)10-29-21(24)14-6-8-17(26-2)19(28-4)18(14)27-3/h5-9,11H,10H2,1-4H3.
What are the key properties of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate?
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate has a molecular weight of 494.36 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 16523986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).