(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C21H20N2O4S — CID 9066783

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCN(C)C(=O)CSc1ccccc1C(=O)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C21H20N2O4S/c1-23(2)20(24)14-28-18-11-7-6-10-16(18)21(25)26-13-19-22-12-17(27-19)15-8-4-3-5-9-15/h3-12H,13-14H2,1-2H3
InChIKeyQYMMSNQLTQUHHF-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.88
Rot. Bonds7

About (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 9066783) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID9066783
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCN(C)C(=O)CSc1ccccc1C(=O)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C21H20N2O4S/c1-23(2)20(24)14-28-18-11-7-6-10-16(18)21(25)26-13-19-22-12-17(27-19)15-8-4-3-5-9-15/h3-12H,13-14H2,1-2H3
InChIKeyQYMMSNQLTQUHHF-UHFFFAOYSA-N
XLogP3.88
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 16507345
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514820
(5-phenyl-1,3-oxazol-2-yl)methyl 2-methylfuran-3-carboxylate
CID 8968981
(5-phenyl-1,3-oxazol-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 8861226
(5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate
CID 9454725
(5-phenyl-1,3-oxazol-2-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976353
(5-phenyl-1,3-oxazol-2-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 18205556
(5-phenyl-1,3-oxazol-2-yl)methyl (2S)-2-phenylbutanoate
CID 9467187
(5-phenyl-1,3-oxazol-2-yl)methyl 2-fluoro-4-methoxybenzoate
CID 8509326
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066831
2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066734
(5-phenyl-1,3-oxazol-2-yl)methyl 3-hydroxybenzoate
CID 7790163

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 9066783) is (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is CN(C)C(=O)CSc1ccccc1C(=O)OCc1ncc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is QYMMSNQLTQUHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-23(2)20(24)14-28-18-11-7-6-10-16(18)21(25)26-13-19-22-12-17(27-19)15-8-4-3-5-9-15/h3-12H,13-14H2,1-2H3.
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 396.47 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 9066783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).