ethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate

C14H13ClFNO2S — CID 103485093

IUPACethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(-c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C14H13ClFNO2S/c1-2-19-13(18)4-3-12-8-20-14(17-12)9-5-10(15)7-11(16)6-9/h5-8H,2-4H2,1H3
InChIKeyXRBATOCWHVDPPT-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.10
Rot. Bonds5

About ethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate

ethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate (PubChem CID 103485093) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is ethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate
PubChem CID103485093
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC Nameethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(-c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C14H13ClFNO2S/c1-2-19-13(18)4-3-12-8-20-14(17-12)9-5-10(15)7-11(16)6-9/h5-8H,2-4H2,1H3
InChIKeyXRBATOCWHVDPPT-UHFFFAOYSA-N
XLogP4.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[2-(3-fluoro-5-hydroxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 103485128
ethyl 3-[2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 103485197
2-(3-chloro-5-fluorophenyl)-4-(chloromethyl)-1,3-thiazole
CID 114453845
ethyl 3-[2-(5-chloro-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]propanoate
CID 107124580
ethyl 2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetate
CID 78990286
ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 103486013
methyl 3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039584
ethyl 3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoate
CID 103485198
ethyl 3-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 103485086
ethyl 3-(2-pyrazin-2-yl-1,3-thiazol-4-yl)propanoate
CID 103485378
ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate
CID 103485384
ethyl 3-(2-cyclohexyl-1,3-thiazol-4-yl)propanoate
CID 103485101

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate (CID 103485093) is ethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate is CCOC(=O)CCc1csc(-c2cc(F)cc(Cl)c2)n1.
What is the InChIKey of ethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is XRBATOCWHVDPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c1-2-19-13(18)4-3-12-8-20-14(17-12)9-5-10(15)7-11(16)6-9/h5-8H,2-4H2,1H3.
What are the key properties of ethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 313.78 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103485093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).