ethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate

C14H16FNO2S — CID 155813739

IUPACethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)CC1CSC(Cc2cccc(F)c2)=N1
InChIInChI=1S/C14H16FNO2S/c1-2-18-14(17)8-12-9-19-13(16-12)7-10-4-3-5-11(15)6-10/h3-6,12H,2,7-9H2,1H3
InChIKeyIMLIHLSQGXAREY-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.84
Rot. Bonds5

About ethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate (PubChem CID 155813739) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is ethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
PubChem CID155813739
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Nameethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)CC1CSC(Cc2cccc(F)c2)=N1
InChIInChI=1S/C14H16FNO2S/c1-2-18-14(17)8-12-9-19-13(16-12)7-10-4-3-5-11(15)6-10/h3-6,12H,2,7-9H2,1H3
InChIKeyIMLIHLSQGXAREY-UHFFFAOYSA-N
XLogP2.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate (CID 155813739) is ethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate is CCOC(=O)CC1CSC(Cc2cccc(F)c2)=N1.
What is the InChIKey of ethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The InChIKey is IMLIHLSQGXAREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-2-18-14(17)8-12-9-19-13(16-12)7-10-4-3-5-11(15)6-10/h3-6,12H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate has a molecular weight of 281.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 155813739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).