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

C15H17BrN2O3S — CID 119911824

IUPAC3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid
SMILESCOc1ccc(Br)cc1-c1nc(CN(C)CCC(=O)O)cs1
InChIInChI=1S/C15H17BrN2O3S/c1-18(6-5-14(19)20)8-11-9-22-15(17-11)12-7-10(16)3-4-13(12)21-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyXJZFXERMHXHIRM-UHFFFAOYSA-N
MW385.28 g/mol
LogP3.49
Rot. Bonds7

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

3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid (PubChem CID 119911824) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid
PubChem CID119911824
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid
SMILESCOc1ccc(Br)cc1-c1nc(CN(C)CCC(=O)O)cs1
InChIInChI=1S/C15H17BrN2O3S/c1-18(6-5-14(19)20)8-11-9-22-15(17-11)12-7-10(16)3-4-13(12)21-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyXJZFXERMHXHIRM-UHFFFAOYSA-N
XLogP3.49
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]-N-(3-fluorophenyl)acetamide
CID 17499408
2-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 116888128
dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
CID 16571362
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 60671972
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethanol
CID 110880723
3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine
CID 116888272
[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 3-quinolin-2-ylpropanoate
CID 29486456
[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 2-(2,4-dimethoxyphenyl)acetate
CID 43027401
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
CID 33107417
4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 27211250

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid (CID 119911824) is 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid is COc1ccc(Br)cc1-c1nc(CN(C)CCC(=O)O)cs1.
What is the InChIKey of 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid?
The InChIKey is XJZFXERMHXHIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-18(6-5-14(19)20)8-11-9-22-15(17-11)12-7-10(16)3-4-13(12)21-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid?
3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid has a molecular weight of 385.28 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 119911824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).