methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate

C21H21NO5S — CID 157389032

IUPACmethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate
SMILESCOC(=O)c1cc(-c2c(C)noc2C)ccc1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H21NO5S/c1-13-20(14(2)27-22-13)17-8-7-16(19(12-17)21(23)26-3)11-15-5-9-18(10-6-15)28(4,24)25/h5-10,12H,11H2,1-4H3
InChIKeyMDVCKBFZIREBPJ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.74
Rot. Bonds5

About methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate

methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate (PubChem CID 157389032) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate
PubChem CID157389032
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Namemethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate
SMILESCOC(=O)c1cc(-c2c(C)noc2C)ccc1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H21NO5S/c1-13-20(14(2)27-22-13)17-8-7-16(19(12-17)21(23)26-3)11-15-5-9-18(10-6-15)28(4,24)25/h5-10,12H,11H2,1-4H3
InChIKeyMDVCKBFZIREBPJ-UHFFFAOYSA-N
XLogP3.74
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate
CID 147155433
methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate
CID 90375101
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid
CID 90375881
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
CID 101483431
3-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylsulfonyl-9H-fluorene-1-carboxylic acid
CID 157327775
9-(cyclopropylmethyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methylsulfonylcarbazole-1-carboxamide
CID 90375163
methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate
CID 123508949
5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 53054209
carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)
CID 161085402
4-(3-chloro-4-ethylphenyl)-3,5-dimethyl-1,2-oxazole
CID 143541732
methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate
CID 66732080
methyl 4-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate
CID 167061902

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate?
The IUPAC name of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate (CID 157389032) is methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate.
What is the SMILES notation for methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate?
The canonical SMILES for methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate is COC(=O)c1cc(-c2c(C)noc2C)ccc1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate?
The InChIKey is MDVCKBFZIREBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-13-20(14(2)27-22-13)17-8-7-16(19(12-17)21(23)26-3)11-15-5-9-18(10-6-15)28(4,24)25/h5-10,12H,11H2,1-4H3.
What are the key properties of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate?
methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate has a molecular weight of 399.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate is sourced from PubChem (CID 157389032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).