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

C22H19NO2S — CID 138550917

IUPAC(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)c2ccccc2C2=N[C@@H](c3ccccc3)CO2)cc1
InChIInChI=1S/C22H19NO2S/c1-16-11-13-18(14-12-16)26(24)21-10-6-5-9-19(21)22-23-20(15-25-22)17-7-3-2-4-8-17/h2-14,20H,15H2,1H3/t20-,26+/m1/s1
InChIKeyDAFPBDIGMMUDMU-IBVKSMDESA-N
MW361.47 g/mol
LogP4.68
Rot. Bonds4

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

(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 138550917) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID138550917
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)c2ccccc2C2=N[C@@H](c3ccccc3)CO2)cc1
InChIInChI=1S/C22H19NO2S/c1-16-11-13-18(14-12-16)26(24)21-10-6-5-9-19(21)22-23-20(15-25-22)17-7-3-2-4-8-17/h2-14,20H,15H2,1H3/t20-,26+/m1/s1
InChIKeyDAFPBDIGMMUDMU-IBVKSMDESA-N
XLogP4.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole (CID 138550917) is (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole is Cc1ccc([S@](=O)c2ccccc2C2=N[C@@H](c3ccccc3)CO2)cc1.
What is the InChIKey of (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is DAFPBDIGMMUDMU-IBVKSMDESA-N. The full InChI is InChI=1S/C22H19NO2S/c1-16-11-13-18(14-12-16)26(24)21-10-6-5-9-19(21)22-23-20(15-25-22)17-7-3-2-4-8-17/h2-14,20H,15H2,1H3/t20-,26+/m1/s1.
What are the key properties of (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 361.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 138550917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).