(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone

C21H19NO2S — CID 54389085

IUPAC(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone
SMILESCSc1ccccc1Cc1ccccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C21H19NO2S/c1-25-19-9-5-3-7-16(19)12-15-6-2-4-8-17(15)20(23)18-13-22-24-21(18)14-10-11-14/h2-9,13-14H,10-12H2,1H3
InChIKeyVFIXCHRAZNIJSN-UHFFFAOYSA-N
MW349.46 g/mol
LogP5.10
Rot. Bonds6

About (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone (PubChem CID 54389085) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone
PubChem CID54389085
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone
SMILESCSc1ccccc1Cc1ccccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C21H19NO2S/c1-25-19-9-5-3-7-16(19)12-15-6-2-4-8-17(15)20(23)18-13-22-24-21(18)14-10-11-14/h2-9,13-14H,10-12H2,1H3
InChIKeyVFIXCHRAZNIJSN-UHFFFAOYSA-N
XLogP5.10
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone?
The IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone (CID 54389085) is (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone.
What is the SMILES notation for (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone?
The canonical SMILES for (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone is CSc1ccccc1Cc1ccccc1C(=O)c1cnoc1C1CC1.
What is the InChIKey of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone?
The InChIKey is VFIXCHRAZNIJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-25-19-9-5-3-7-16(19)12-15-6-2-4-8-17(15)20(23)18-13-22-24-21(18)14-10-11-14/h2-9,13-14H,10-12H2,1H3.
What are the key properties of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone?
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone has a molecular weight of 349.46 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-methylsulfanylphenyl)methyl]phenyl]methanone is sourced from PubChem (CID 54389085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).