(4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole

C25H25NO2S — CID 134959829

IUPAC(4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)c1ccc([S@@](=O)c2ccccc2C2=N[C@@H](c3ccccc3)CO2)cc1
InChIInChI=1S/C25H25NO2S/c1-25(2,3)19-13-15-20(16-14-19)29(27)23-12-8-7-11-21(23)24-26-22(17-28-24)18-9-5-4-6-10-18/h4-16,22H,17H2,1-3H3/t22-,29-/m1/s1
InChIKeyZIDRZTBFZIWXMW-KPURRNSFSA-N
MW403.55 g/mol
LogP5.67
Rot. Bonds4

About (4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole

(4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 134959829) has the molecular formula C25H25NO2S and a molecular weight of 403.55 g/mol. Its IUPAC name is (4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID134959829
Molecular FormulaC25H25NO2S
Molecular Weight403.55 g/mol
Exact Mass403.16
IUPAC Name(4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)c1ccc([S@@](=O)c2ccccc2C2=N[C@@H](c3ccccc3)CO2)cc1
InChIInChI=1S/C25H25NO2S/c1-25(2,3)19-13-15-20(16-14-19)29(27)23-12-8-7-11-21(23)24-26-22(17-28-24)18-9-5-4-6-10-18/h4-16,22H,17H2,1-3H3/t22-,29-/m1/s1
InChIKeyZIDRZTBFZIWXMW-KPURRNSFSA-N
XLogP5.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole (CID 134959829) is (4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole is CC(C)(C)c1ccc([S@@](=O)c2ccccc2C2=N[C@@H](c3ccccc3)CO2)cc1.
What is the InChIKey of (4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is ZIDRZTBFZIWXMW-KPURRNSFSA-N. The full InChI is InChI=1S/C25H25NO2S/c1-25(2,3)19-13-15-20(16-14-19)29(27)23-12-8-7-11-21(23)24-26-22(17-28-24)18-9-5-4-6-10-18/h4-16,22H,17H2,1-3H3/t22-,29-/m1/s1.
What are the key properties of (4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
(4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 403.55 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134959829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).