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

C12H9BrClNO2S — CID 148550488

IUPACmethyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1nc(-c2cccc(Cl)c2)sc1Br
InChIInChI=1S/C12H9BrClNO2S/c1-17-10(16)6-9-11(13)18-12(15-9)7-3-2-4-8(14)5-7/h2-5H,6H2,1H3
InChIKeyRKWSIQBAIWZZQG-UHFFFAOYSA-N
MW346.63 g/mol
LogP3.94
Rot. Bonds3

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

methyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 148550488) has the molecular formula C12H9BrClNO2S and a molecular weight of 346.63 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
PubChem CID148550488
Molecular FormulaC12H9BrClNO2S
Molecular Weight346.63 g/mol
Exact Mass344.92
IUPAC Namemethyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1nc(-c2cccc(Cl)c2)sc1Br
InChIInChI=1S/C12H9BrClNO2S/c1-17-10(16)6-9-11(13)18-12(15-9)7-3-2-4-8(14)5-7/h2-5H,6H2,1H3
InChIKeyRKWSIQBAIWZZQG-UHFFFAOYSA-N
XLogP3.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.63
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate
CID 148550494
methyl 2-[5-bromo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 148550493
2-[5-bromo-2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 84608422
2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetic acid
CID 19800550
2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,3-thiazole-5-carboxylic acid
CID 68808915
methyl 2-(3-bromophenyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 114374877
methyl 2-[6-bromo-4-(3-chlorophenyl)-2-methylquinolin-3-yl]acetate
CID 100654815
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
methyl 3-[[2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 46515237
2-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55439249
N-[[2-(3-chlorophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 114364557
methyl 2-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxyacetate
CID 95922488

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate (CID 148550488) is methyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate is COC(=O)Cc1nc(-c2cccc(Cl)c2)sc1Br.
What is the InChIKey of methyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is RKWSIQBAIWZZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2S/c1-17-10(16)6-9-11(13)18-12(15-9)7-3-2-4-8(14)5-7/h2-5H,6H2,1H3.
What are the key properties of methyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate?
methyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 346.63 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 148550488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).