ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate

C16H15BrFNO4S — CID 95776850

IUPACethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate
SMILESCCOC(=O)[C@@H](OC(=O)Cc1csc(C)n1)c1ccc(Br)cc1F
InChIInChI=1S/C16H15BrFNO4S/c1-3-22-16(21)15(12-5-4-10(17)6-13(12)18)23-14(20)7-11-8-24-9(2)19-11/h4-6,8,15H,3,7H2,1-2H3/t15-/m0/s1
InChIKeyGUBDHCVVTQWLLK-HNNXBMFYSA-N
MW416.27 g/mol
LogP3.74
Rot. Bonds6

About ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate

ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate (PubChem CID 95776850) has the molecular formula C16H15BrFNO4S and a molecular weight of 416.27 g/mol. Its IUPAC name is ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate
PubChem CID95776850
Molecular FormulaC16H15BrFNO4S
Molecular Weight416.27 g/mol
Exact Mass414.99
IUPAC Nameethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate
SMILESCCOC(=O)[C@@H](OC(=O)Cc1csc(C)n1)c1ccc(Br)cc1F
InChIInChI=1S/C16H15BrFNO4S/c1-3-22-16(21)15(12-5-4-10(17)6-13(12)18)23-14(20)7-11-8-24-9(2)19-11/h4-6,8,15H,3,7H2,1-2H3/t15-/m0/s1
InChIKeyGUBDHCVVTQWLLK-HNNXBMFYSA-N
XLogP3.74
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate with MolForge

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Related Compounds

1-(5-bromo-2-fluorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 79742726
1-(4-bromo-2-fluorophenyl)-N-ethyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 114906659
ethyl 2-[2-[(4-bromo-2-fluorophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 10202501
ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate
CID 171246056
ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 70316429
N-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463667
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42981523
1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one
CID 83224979
ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate
CID 142867184
ethyl 2-(4-bromo-2-fluorophenyl)-2-hydroxyacetate;trimethylsilylformonitrile
CID 158190195
1-(4-bromo-2-fluorophenyl)-N-ethyl-3-(2-methyl-1,3-thiazol-4-yl)propan-2-amine
CID 62798822
diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate
CID 43409386

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate?
The IUPAC name of ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate (CID 95776850) is ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate.
What is the SMILES notation for ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate?
The canonical SMILES for ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate is CCOC(=O)[C@@H](OC(=O)Cc1csc(C)n1)c1ccc(Br)cc1F.
What is the InChIKey of ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate?
The InChIKey is GUBDHCVVTQWLLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15BrFNO4S/c1-3-22-16(21)15(12-5-4-10(17)6-13(12)18)23-14(20)7-11-8-24-9(2)19-11/h4-6,8,15H,3,7H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate?
ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate has a molecular weight of 416.27 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-bromo-2-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]oxyacetate is sourced from PubChem (CID 95776850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).