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

C20H22FNO2S — CID 166448388

IUPAC(4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)c2cc(F)ccc2C2=N[C@@H](C(C)(C)C)CO2)cc1
InChIInChI=1S/C20H22FNO2S/c1-13-5-8-15(9-6-13)25(23)17-11-14(21)7-10-16(17)19-22-18(12-24-19)20(2,3)4/h5-11,18H,12H2,1-4H3/t18-,25+/m1/s1
InChIKeyOUIIDXVQOBRUGW-CJAUYULYSA-N
MW359.47 g/mol
LogP4.49
Rot. Bonds3

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

(4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 166448388) has the molecular formula C20H22FNO2S and a molecular weight of 359.47 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID166448388
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Name(4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)c2cc(F)ccc2C2=N[C@@H](C(C)(C)C)CO2)cc1
InChIInChI=1S/C20H22FNO2S/c1-13-5-8-15(9-6-13)25(23)17-11-14(21)7-10-16(17)19-22-18(12-24-19)20(2,3)4/h5-11,18H,12H2,1-4H3/t18-,25+/m1/s1
InChIKeyOUIIDXVQOBRUGW-CJAUYULYSA-N
XLogP4.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole (CID 166448388) is (4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole is Cc1ccc([S@](=O)c2cc(F)ccc2C2=N[C@@H](C(C)(C)C)CO2)cc1.
What is the InChIKey of (4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is OUIIDXVQOBRUGW-CJAUYULYSA-N. The full InChI is InChI=1S/C20H22FNO2S/c1-13-5-8-15(9-6-13)25(23)17-11-14(21)7-10-16(17)19-22-18(12-24-19)20(2,3)4/h5-11,18H,12H2,1-4H3/t18-,25+/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 359.47 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 166448388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).