[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate

C17H19BrN2O5S — CID 30934427

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cc(OC)c(Br)c(OC)c2)cs1
InChIInChI=1S/C17H19BrN2O5S/c1-5-20(10(2)21)17-19-12(9-26-17)8-25-16(22)11-6-13(23-3)15(18)14(7-11)24-4/h6-7,9H,5,8H2,1-4H3
InChIKeyXTFXTQRDGNELJT-UHFFFAOYSA-N
MW443.32 g/mol
LogP3.65
Rot. Bonds7

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate (PubChem CID 30934427) has the molecular formula C17H19BrN2O5S and a molecular weight of 443.32 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate
PubChem CID30934427
Molecular FormulaC17H19BrN2O5S
Molecular Weight443.32 g/mol
Exact Mass442.02
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate
SMILESCCN(C(C)=O)c1nc(COC(=O)c2cc(OC)c(Br)c(OC)c2)cs1
InChIInChI=1S/C17H19BrN2O5S/c1-5-20(10(2)21)17-19-12(9-26-17)8-25-16(22)11-6-13(23-3)15(18)14(7-11)24-4/h6-7,9H,5,8H2,1-4H3
InChIKeyXTFXTQRDGNELJT-UHFFFAOYSA-N
XLogP3.65
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 31202064
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55312604
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 31204519
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(methylsulfonylmethyl)benzoate
CID 55310607
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 48711107
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 55315496
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406481
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(3-bromobenzoyl)amino]acetate
CID 31207203
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 55356698
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55704932
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-(prop-2-ynylsulfamoyl)benzoate
CID 55491387
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-(4-chlorobenzoyl)benzoate
CID 31201180

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate (CID 30934427) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate is CCN(C(C)=O)c1nc(COC(=O)c2cc(OC)c(Br)c(OC)c2)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate?
The InChIKey is XTFXTQRDGNELJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O5S/c1-5-20(10(2)21)17-19-12(9-26-17)8-25-16(22)11-6-13(23-3)15(18)14(7-11)24-4/h6-7,9H,5,8H2,1-4H3.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate has a molecular weight of 443.32 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 4-bromo-3,5-dimethoxybenzoate is sourced from PubChem (CID 30934427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).