5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid

C16H16ClNO3S — CID 161099484

IUPAC5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid
SMILESCCC(CC(=O)Cc1csc(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C16H16ClNO3S/c1-2-10(16(20)21)7-12(19)8-11-9-22-15(18-11)13-5-3-4-6-14(13)17/h3-6,9-10H,2,7-8H2,1H3,(H,20,21)
InChIKeyUIFSBTGZNLNVCQ-UHFFFAOYSA-N
MW337.83 g/mol
LogP4.08
Rot. Bonds7

About 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid

5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid (PubChem CID 161099484) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid
PubChem CID161099484
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Name5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid
SMILESCCC(CC(=O)Cc1csc(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C16H16ClNO3S/c1-2-10(16(20)21)7-12(19)8-11-9-22-15(18-11)13-5-3-4-6-14(13)17/h3-6,9-10H,2,7-8H2,1H3,(H,20,21)
InChIKeyUIFSBTGZNLNVCQ-UHFFFAOYSA-N
XLogP4.08
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 146852082
(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 162220818
2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid
CID 148689231
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 39084510
(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylsulfanylethyl)-4-oxopentanoic acid
CID 149283128
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
CID 43237495
(2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 158161586
(2R)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-methyl-4-oxopentanoic acid
CID 149340837
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methoxyacetamide
CID 51279381
N-[1-(2-chlorophenyl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 43031352
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017112
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9457086

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid?
The IUPAC name of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid (CID 161099484) is 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid.
What is the SMILES notation for 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid?
The canonical SMILES for 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid is CCC(CC(=O)Cc1csc(-c2ccccc2Cl)n1)C(=O)O.
What is the InChIKey of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid?
The InChIKey is UIFSBTGZNLNVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-2-10(16(20)21)7-12(19)8-11-9-22-15(18-11)13-5-3-4-6-14(13)17/h3-6,9-10H,2,7-8H2,1H3,(H,20,21).
What are the key properties of 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid?
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid has a molecular weight of 337.83 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid is sourced from PubChem (CID 161099484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).