(4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole

C18H16F3NO2S — CID 59652527

IUPAC(4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1ccc([S@](=O)[C@H]2C(c3ccccc3)=NO[C@]2(C)C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO2S/c1-12-8-10-14(11-9-12)25(23)16-15(13-6-4-3-5-7-13)22-24-17(16,2)18(19,20)21/h3-11,16H,1-2H3/t16-,17-,25-/m0/s1
InChIKeyUEEKUSOZZXOUFP-TZPNTHKFSA-N
MW367.39 g/mol
LogP4.23
Rot. Bonds3

About (4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole

(4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 59652527) has the molecular formula C18H16F3NO2S and a molecular weight of 367.39 g/mol. Its IUPAC name is (4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID59652527
Molecular FormulaC18H16F3NO2S
Molecular Weight367.39 g/mol
Exact Mass367.09
IUPAC Name(4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1ccc([S@](=O)[C@H]2C(c3ccccc3)=NO[C@]2(C)C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO2S/c1-12-8-10-14(11-9-12)25(23)16-15(13-6-4-3-5-7-13)22-24-17(16,2)18(19,20)21/h3-11,16H,1-2H3/t16-,17-,25-/m0/s1
InChIKeyUEEKUSOZZXOUFP-TZPNTHKFSA-N
XLogP4.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of (4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole (CID 59652527) is (4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for (4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for (4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole is Cc1ccc([S@](=O)[C@H]2C(c3ccccc3)=NO[C@]2(C)C(F)(F)F)cc1.
What is the InChIKey of (4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is UEEKUSOZZXOUFP-TZPNTHKFSA-N. The full InChI is InChI=1S/C18H16F3NO2S/c1-12-8-10-14(11-9-12)25(23)16-15(13-6-4-3-5-7-13)22-24-17(16,2)18(19,20)21/h3-11,16H,1-2H3/t16-,17-,25-/m0/s1.
What are the key properties of (4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole?
(4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 367.39 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 59652527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).