benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate

C25H25NO5S2 — CID 123238530

IUPACbenzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
SMILESCC(CC1CC(c2ccc(-c3ccsc3)cc2)=NO1)(C(=O)OCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H25NO5S2/c1-25(33(2,28)29,24(27)30-16-18-6-4-3-5-7-18)15-22-14-23(26-31-22)20-10-8-19(9-11-20)21-12-13-32-17-21/h3-13,17,22H,14-16H2,1-2H3
InChIKeyHJLWFOVAERZOCL-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.84
Rot. Bonds8

About benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate

benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate (PubChem CID 123238530) has the molecular formula C25H25NO5S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
PubChem CID123238530
Molecular FormulaC25H25NO5S2
Molecular Weight483.61 g/mol
Exact Mass483.12
IUPAC Namebenzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
SMILESCC(CC1CC(c2ccc(-c3ccsc3)cc2)=NO1)(C(=O)OCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H25NO5S2/c1-25(33(2,28)29,24(27)30-16-18-6-4-3-5-7-18)15-22-14-23(26-31-22)20-10-8-19(9-11-20)21-12-13-32-17-21/h3-13,17,22H,14-16H2,1-2H3
InChIKeyHJLWFOVAERZOCL-UHFFFAOYSA-N
XLogP4.84
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 140770184
ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478475
N-hydroxy-2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118469100
benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropaneperoxoic acid
CID 161115473
benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-N-hydroxy-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 159908712
ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118469206
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(1,2-thiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118468990
benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate
CID 67248879
(2R)-N-hydroxy-3-[(5R)-3-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118478506
ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118469136
N-hydroxy-3-[3-[4-[4-(3-hydroxy-2-methoxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118469241
(2R)-N-hydroxy-3-[(5R)-3-[4-[4-[(2R)-3-hydroxy-2-methoxypropyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118469238

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The IUPAC name of benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate (CID 123238530) is benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate.
What is the SMILES notation for benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The canonical SMILES for benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate is CC(CC1CC(c2ccc(-c3ccsc3)cc2)=NO1)(C(=O)OCc1ccccc1)S(C)(=O)=O.
What is the InChIKey of benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The InChIKey is HJLWFOVAERZOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S2/c1-25(33(2,28)29,24(27)30-16-18-6-4-3-5-7-18)15-22-14-23(26-31-22)20-10-8-19(9-11-20)21-12-13-32-17-21/h3-13,17,22H,14-16H2,1-2H3.
What are the key properties of benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate has a molecular weight of 483.61 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate is sourced from PubChem (CID 123238530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).