benzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate

C24H19NO3S — CID 166840163

IUPACbenzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate
SMILESCC(C(=O)OCc1ccccc1)C(=O)c1ncc(-c2ccc3ccccc3c2)s1
InChIInChI=1S/C24H19NO3S/c1-16(24(27)28-15-17-7-3-2-4-8-17)22(26)23-25-14-21(29-23)20-12-11-18-9-5-6-10-19(18)13-20/h2-14,16H,15H2,1H3
InChIKeyBDEAOVSCBCVRKK-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.53
Rot. Bonds6

About benzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate

benzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate (PubChem CID 166840163) has the molecular formula C24H19NO3S and a molecular weight of 401.49 g/mol. Its IUPAC name is benzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate
PubChem CID166840163
Molecular FormulaC24H19NO3S
Molecular Weight401.49 g/mol
Exact Mass401.11
IUPAC Namebenzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate
SMILESCC(C(=O)OCc1ccccc1)C(=O)c1ncc(-c2ccc3ccccc3c2)s1
InChIInChI=1S/C24H19NO3S/c1-16(24(27)28-15-17-7-3-2-4-8-17)22(26)23-25-14-21(29-23)20-12-11-18-9-5-6-10-19(18)13-20/h2-14,16H,15H2,1H3
InChIKeyBDEAOVSCBCVRKK-UHFFFAOYSA-N
XLogP5.53
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-amino-3-(4-naphthalen-2-ylphenyl)propanoate
CID 54235669
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 2,2-difluoro-2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)acetate
CID 67870923
benzyl 2-(2-methoxy-6-naphthalen-2-yl-3-pyridinyl)-2-oxoacetate
CID 67871551
benzyl (2R)-2-amino-2-methyl-3-naphthalen-2-ylpropanoate
CID 164676045
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
(2S)-2-[[(2-hydroxy-3-oxo-3-phenylmethoxypropyl)-(2-methylpropyl)carbamoyl]amino]-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 70258965
5-(4-phenylmethoxyphenyl)-1,3-thiazol-2-amine
CID 116811767
5-(3-phenylmethoxyphenyl)-1,3-thiazol-2-amine
CID 164893342
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate?
The IUPAC name of benzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate (CID 166840163) is benzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate.
What is the SMILES notation for benzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate?
The canonical SMILES for benzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate is CC(C(=O)OCc1ccccc1)C(=O)c1ncc(-c2ccc3ccccc3c2)s1.
What is the InChIKey of benzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate?
The InChIKey is BDEAOVSCBCVRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3S/c1-16(24(27)28-15-17-7-3-2-4-8-17)22(26)23-25-14-21(29-23)20-12-11-18-9-5-6-10-19(18)13-20/h2-14,16H,15H2,1H3.
What are the key properties of benzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate?
benzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate has a molecular weight of 401.49 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-(5-naphthalen-2-yl-1,3-thiazol-2-yl)-3-oxopropanoate is sourced from PubChem (CID 166840163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).