5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid

C17H18FNO4S — CID 158066747

IUPAC5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid
SMILESCOCC(C)(CC(=O)Cc1csc(-c2cccc(F)c2)n1)C(=O)O
InChIInChI=1S/C17H18FNO4S/c1-17(10-23-2,16(21)22)8-14(20)7-13-9-24-15(19-13)11-4-3-5-12(18)6-11/h3-6,9H,7-8,10H2,1-2H3,(H,21,22)
InChIKeyFLHZPNDDOFUZMS-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.19
Rot. Bonds8

About 5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid

5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid (PubChem CID 158066747) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid
PubChem CID158066747
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid
SMILESCOCC(C)(CC(=O)Cc1csc(-c2cccc(F)c2)n1)C(=O)O
InChIInChI=1S/C17H18FNO4S/c1-17(10-23-2,16(21)22)8-14(20)7-13-9-24-15(19-13)11-4-3-5-12(18)6-11/h3-6,9H,7-8,10H2,1-2H3,(H,21,22)
InChIKeyFLHZPNDDOFUZMS-UHFFFAOYSA-N
XLogP3.19
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid with MolForge

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Related Compounds

2-methyl-4-oxo-2-(phenoxymethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid
CID 158504441
methyl 3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039584
(2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 159025387
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
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2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 86920323
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide
CID 17443007
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78823529
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-propylamino]acetic acid
CID 119204753
N-(2-amino-2-ethylbutyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119639768
(3-methyl-1,2-oxazol-5-yl)methyl 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 43040371
N-cyclopentyl-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 26722000
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[4-(2-methylbutan-2-yl)cyclohexyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid?
The IUPAC name of 5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid (CID 158066747) is 5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid.
What is the SMILES notation for 5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid?
The canonical SMILES for 5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid is COCC(C)(CC(=O)Cc1csc(-c2cccc(F)c2)n1)C(=O)O.
What is the InChIKey of 5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid?
The InChIKey is FLHZPNDDOFUZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-17(10-23-2,16(21)22)8-14(20)7-13-9-24-15(19-13)11-4-3-5-12(18)6-11/h3-6,9H,7-8,10H2,1-2H3,(H,21,22).
What are the key properties of 5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid?
5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid is sourced from PubChem (CID 158066747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).