methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate

C13H12FNO2S — CID 94276835

IUPACmethyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate
SMILESCOC(=O)CCc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C13H12FNO2S/c1-17-13(16)7-6-12-15-11(8-18-12)9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3
InChIKeyCGRKWWJNOBLWTA-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.05
Rot. Bonds4

About methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate

methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate (PubChem CID 94276835) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate
PubChem CID94276835
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Namemethyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate
SMILESCOC(=O)CCc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C13H12FNO2S/c1-17-13(16)7-6-12-15-11(8-18-12)9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3
InChIKeyCGRKWWJNOBLWTA-UHFFFAOYSA-N
XLogP3.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methylbutyl)propanamide
CID 110415644
N-(4-acetamidobutyl)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 110609845
3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-[2-(methylsulfamoyl)ethyl]propanamide
CID 110631830
methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate
CID 46269430
2-(2-chloroethyl)-4-(4-fluorophenyl)-1,3-thiazole
CID 82117610
N-[2-(cyclopropylamino)-2-oxoethyl]-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 110625112
N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]propan-1-amine
CID 82103158
N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]propan-2-amine
CID 82103269
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butan-2-amine
CID 116965132
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
4-fluoro-N-[2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]ethyl]benzamide
CID 110393547
N-[2-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]ethyl]-4-fluorobenzamide
CID 110351853

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate (CID 94276835) is methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate is COC(=O)CCc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate?
The InChIKey is CGRKWWJNOBLWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-17-13(16)7-6-12-15-11(8-18-12)9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3.
What are the key properties of methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate?
methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate has a molecular weight of 265.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanoate is sourced from PubChem (CID 94276835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).