ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate

C16H19BrN2O2S — CID 67289130

IUPACethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate
SMILESCCOC(=O)CCCc1cccc(-c2nc(Br)ns2)c1CC
InChIInChI=1S/C16H19BrN2O2S/c1-3-12-11(8-6-10-14(20)21-4-2)7-5-9-13(12)15-18-16(17)19-22-15/h5,7,9H,3-4,6,8,10H2,1-2H3
InChIKeyNSQSFOQEKZFIMI-UHFFFAOYSA-N
MW383.31 g/mol
LogP4.42
Rot. Bonds7

About ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate

ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate (PubChem CID 67289130) has the molecular formula C16H19BrN2O2S and a molecular weight of 383.31 g/mol. Its IUPAC name is ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate
PubChem CID67289130
Molecular FormulaC16H19BrN2O2S
Molecular Weight383.31 g/mol
Exact Mass382.04
IUPAC Nameethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate
SMILESCCOC(=O)CCCc1cccc(-c2nc(Br)ns2)c1CC
InChIInChI=1S/C16H19BrN2O2S/c1-3-12-11(8-6-10-14(20)21-4-2)7-5-9-13(12)15-18-16(17)19-22-15/h5,7,9H,3-4,6,8,10H2,1-2H3
InChIKeyNSQSFOQEKZFIMI-UHFFFAOYSA-N
XLogP4.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
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CID 67399814
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
ethyl 4-[2-[(dimethylamino)methyl]phenyl]butanoate
CID 159268955
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate
CID 171591076
ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate
CID 125496350
4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid
CID 123216821
ethyl 4-[7-bromo-1-(4-ethoxy-4-oxobutyl)indol-3-yl]butanoate
CID 66738975
ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate
CID 174438100
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate?
The IUPAC name of ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate (CID 67289130) is ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate.
What is the SMILES notation for ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate?
The canonical SMILES for ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate is CCOC(=O)CCCc1cccc(-c2nc(Br)ns2)c1CC.
What is the InChIKey of ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate?
The InChIKey is NSQSFOQEKZFIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2S/c1-3-12-11(8-6-10-14(20)21-4-2)7-5-9-13(12)15-18-16(17)19-22-15/h5,7,9H,3-4,6,8,10H2,1-2H3.
What are the key properties of ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate?
ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate has a molecular weight of 383.31 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate is sourced from PubChem (CID 67289130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).