(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone

C21H18FNO2S — CID 54564436

IUPAC(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone
SMILESCSc1cccc(F)c1Cc1ccccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C21H18FNO2S/c1-26-19-8-4-7-18(22)16(19)11-14-5-2-3-6-15(14)20(24)17-12-23-25-21(17)13-9-10-13/h2-8,12-13H,9-11H2,1H3
InChIKeyZSVCLPXTIZNLOQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.23
Rot. Bonds6

About (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone (PubChem CID 54564436) has the molecular formula C21H18FNO2S and a molecular weight of 367.45 g/mol. Its IUPAC name is (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone
PubChem CID54564436
Molecular FormulaC21H18FNO2S
Molecular Weight367.45 g/mol
Exact Mass367.10
IUPAC Name(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone
SMILESCSc1cccc(F)c1Cc1ccccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C21H18FNO2S/c1-26-19-8-4-7-18(22)16(19)11-14-5-2-3-6-15(14)20(24)17-12-23-25-21(17)13-9-10-13/h2-8,12-13H,9-11H2,1H3
InChIKeyZSVCLPXTIZNLOQ-UHFFFAOYSA-N
XLogP5.23
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.23
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-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone?
The IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone (CID 54564436) is (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone.
What is the SMILES notation for (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone?
The canonical SMILES for (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone is CSc1cccc(F)c1Cc1ccccc1C(=O)c1cnoc1C1CC1.
What is the InChIKey of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone?
The InChIKey is ZSVCLPXTIZNLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO2S/c1-26-19-8-4-7-18(22)16(19)11-14-5-2-3-6-15(14)20(24)17-12-23-25-21(17)13-9-10-13/h2-8,12-13H,9-11H2,1H3.
What are the key properties of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone?
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(2-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone has a molecular weight of 367.45 g/mol, XLogP of 5.23, 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-fluoro-6-methylsulfanylphenyl)methyl]phenyl]methanone is sourced from PubChem (CID 54564436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).