methyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate

C13H11BrClNO2S — CID 107039551

IUPACmethyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(-c2cc(Cl)ccc2Br)n1
InChIInChI=1S/C13H11BrClNO2S/c1-18-12(17)5-3-9-7-19-13(16-9)10-6-8(15)2-4-11(10)14/h2,4,6-7H,3,5H2,1H3
InChIKeyRQGFWFRBKDXKRG-UHFFFAOYSA-N
MW360.66 g/mol
LogP4.33
Rot. Bonds4

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

methyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate (PubChem CID 107039551) has the molecular formula C13H11BrClNO2S and a molecular weight of 360.66 g/mol. Its IUPAC name is methyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate
PubChem CID107039551
Molecular FormulaC13H11BrClNO2S
Molecular Weight360.66 g/mol
Exact Mass358.94
IUPAC Namemethyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(-c2cc(Cl)ccc2Br)n1
InChIInChI=1S/C13H11BrClNO2S/c1-18-12(17)5-3-9-7-19-13(16-9)10-6-8(15)2-4-11(10)14/h2,4,6-7H,3,5H2,1H3
InChIKeyRQGFWFRBKDXKRG-UHFFFAOYSA-N
XLogP4.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 136871140
methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate
CID 107039611
methyl 3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039584
methyl 3-[2-(3-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]propanoate
CID 107039688
methyl 3-[2-(dimethylamino)-1,3-thiazol-4-yl]propanoate
CID 107039652
methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039821
methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039867
methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate
CID 107039730
methyl 3-[2-(2-aminoethyl)-1,3-thiazol-4-yl]propanoate
CID 94256912
methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
methyl 2-(2-bromo-5-chlorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306372
methyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propanoate
CID 100677303

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate (CID 107039551) is methyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(-c2cc(Cl)ccc2Br)n1.
What is the InChIKey of methyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is RQGFWFRBKDXKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2S/c1-18-12(17)5-3-9-7-19-13(16-9)10-6-8(15)2-4-11(10)14/h2,4,6-7H,3,5H2,1H3.
What are the key properties of methyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 360.66 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107039551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).