methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate

C14H14FNO2S2 — CID 107039730

IUPACmethyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(-c2c(F)cccc2SC)n1
InChIInChI=1S/C14H14FNO2S2/c1-18-12(17)7-6-9-8-20-14(16-9)13-10(15)4-3-5-11(13)19-2/h3-5,8H,6-7H2,1-2H3
InChIKeyGJSYORQSJXMXRY-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.78
Rot. Bonds5

About methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate (PubChem CID 107039730) has the molecular formula C14H14FNO2S2 and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate
PubChem CID107039730
Molecular FormulaC14H14FNO2S2
Molecular Weight311.40 g/mol
Exact Mass311.04
IUPAC Namemethyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(-c2c(F)cccc2SC)n1
InChIInChI=1S/C14H14FNO2S2/c1-18-12(17)7-6-9-8-20-14(16-9)13-10(15)4-3-5-11(13)19-2/h3-5,8H,6-7H2,1-2H3
InChIKeyGJSYORQSJXMXRY-UHFFFAOYSA-N
XLogP3.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoic acid
CID 103485544
methyl 3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039584
methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate
CID 107039611
methyl 3-[2-(2-aminoethyl)-1,3-thiazol-4-yl]propanoate
CID 94256912
methyl 3-[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039551
4-(2-bromoethyl)-2-(2,6-difluorophenyl)-1,3-thiazole
CID 83971235
methyl 3-[2-(dimethylamino)-1,3-thiazol-4-yl]propanoate
CID 107039652
methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039821
methyl 3-[2-(3-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]propanoate
CID 107039688
methyl 3-[2-(3-fluoro-4-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039932
methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 107039787
ethyl 2-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 80574224

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate (CID 107039730) is methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(-c2c(F)cccc2SC)n1.
What is the InChIKey of methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is GJSYORQSJXMXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S2/c1-18-12(17)7-6-9-8-20-14(16-9)13-10(15)4-3-5-11(13)19-2/h3-5,8H,6-7H2,1-2H3.
What are the key properties of methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 311.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-fluoro-6-methylsulfanylphenyl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107039730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).