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

C18H20FNO3S — CID 159025387

IUPAC(2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
SMILESCC(C)C[C@H](CC(=O)Cc1csc(-c2cccc(F)c2)n1)C(=O)O
InChIInChI=1S/C18H20FNO3S/c1-11(2)6-13(18(22)23)8-16(21)9-15-10-24-17(20-15)12-4-3-5-14(19)7-12/h3-5,7,10-11,13H,6,8-9H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyJUFHYMSPZOUXAR-CYBMUJFWSA-N
MW349.43 g/mol
LogP4.20
Rot. Bonds8

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

(2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid (PubChem CID 159025387) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is (2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
PubChem CID159025387
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name(2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
SMILESCC(C)C[C@H](CC(=O)Cc1csc(-c2cccc(F)c2)n1)C(=O)O
InChIInChI=1S/C18H20FNO3S/c1-11(2)6-13(18(22)23)8-16(21)9-15-10-24-17(20-15)12-4-3-5-14(19)7-12/h3-5,7,10-11,13H,6,8-9H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyJUFHYMSPZOUXAR-CYBMUJFWSA-N
XLogP4.20
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 162220818
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119223235
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 86920323
2-[butan-2-yl-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 119955178
(2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid
CID 161429755
2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid
CID 148689231
(2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane
CID 161101921
2-(2,5-difluorophenyl)-4-oxo-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid
CID 161460814
(2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 158161586
5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(methoxymethyl)-2-methyl-4-oxopentanoic acid
CID 158066747
(2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid
CID 160626807
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2R)-heptan-2-yl]acetamide
CID 36617877

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid?
The IUPAC name of (2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid (CID 159025387) is (2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid.
What is the SMILES notation for (2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid?
The canonical SMILES for (2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid is CC(C)C[C@H](CC(=O)Cc1csc(-c2cccc(F)c2)n1)C(=O)O.
What is the InChIKey of (2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid?
The InChIKey is JUFHYMSPZOUXAR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-11(2)6-13(18(22)23)8-16(21)9-15-10-24-17(20-15)12-4-3-5-14(19)7-12/h3-5,7,10-11,13H,6,8-9H2,1-2H3,(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid?
(2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid has a molecular weight of 349.43 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid is sourced from PubChem (CID 159025387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).