(2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid

C22H21NO3S — CID 158161586

IUPAC(2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
SMILESCc1ccc(-c2nc(CC(=O)CC(Cc3ccccc3)C(=O)O)cs2)cc1
InChIInChI=1S/C22H21NO3S/c1-15-7-9-17(10-8-15)21-23-19(14-27-21)13-20(24)12-18(22(25)26)11-16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,25,26)
InChIKeyFWIJWRSHTCPNDM-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.56
Rot. Bonds8

About (2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid

(2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid (PubChem CID 158161586) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is (2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
PubChem CID158161586
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name(2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
SMILESCc1ccc(-c2nc(CC(=O)CC(Cc3ccccc3)C(=O)O)cs2)cc1
InChIInChI=1S/C22H21NO3S/c1-15-7-9-17(10-8-15)21-23-19(14-27-21)13-20(24)12-18(22(25)26)11-16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,25,26)
InChIKeyFWIJWRSHTCPNDM-UHFFFAOYSA-N
XLogP4.56
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane
CID 161101921
(2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid
CID 159985166
2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid
CID 148689231
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid
CID 161099484
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylacetamide
CID 6467576
(2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 159025387
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-phenylacetamide
CID 18209419
2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-phenylbutanoic acid
CID 23572949
4-(2,3-dimethylbut-2-enyl)-2-(4-methylphenyl)-1,3-thiazole
CID 144794797
methyl (2S)-3-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoate
CID 7833140
2-[methyl-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 62637791

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
The IUPAC name of (2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid (CID 158161586) is (2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid.
What is the SMILES notation for (2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
The canonical SMILES for (2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid is Cc1ccc(-c2nc(CC(=O)CC(Cc3ccccc3)C(=O)O)cs2)cc1.
What is the InChIKey of (2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
The InChIKey is FWIJWRSHTCPNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-15-7-9-17(10-8-15)21-23-19(14-27-21)13-20(24)12-18(22(25)26)11-16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,25,26).
What are the key properties of (2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
(2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid has a molecular weight of 379.48 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid is sourced from PubChem (CID 158161586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).