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

C20H22FNO2S — CID 102365272

IUPAC(4S)-4-tert-butyl-2-[4-fluoro-2-(4-methylphenyl)sulfinylphenyl]-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-YDONVPIESA-N
MW359.47 g/mol
LogP4.49
Rot. Bonds3

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

(4S)-4-tert-butyl-2-[4-fluoro-2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 102365272) 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-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-[4-fluoro-2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole
PubChem CID102365272
Molecular FormulaC20H22FNO2S
Molecular Weight359.47 g/mol
Exact Mass359.14
IUPAC Name(4S)-4-tert-butyl-2-[4-fluoro-2-(4-methylphenyl)sulfinylphenyl]-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-YDONVPIESA-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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Related Compounds

2-(2,6-Difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007824
(4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 10064057
(4S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 15259252
(4S)-2-[2-(4-methylphenyl)sulfinylphenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 21626135
2-(2,6-Difluorophenyl)-4,5-dihydro-4-[4-[(1-methylethyl)thio]phenyl]oxazole
CID 76319747
(4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 102359560
4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole
CID 146169073
(4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 166448388
2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 10497713
(4S)-2-[2-[(R)-(4-tert-butylphenyl)sulfinyl]phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 134959829
(S)-4-Phenyl-2-(2-((S)-p-tolylsulfinyl)phenyl)-4,5-dihydrooxazole
CID 138550917
(4S)-4-phenyl-2-[2-[(R)-propan-2-ylsulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138550974

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-[4-fluoro-2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-[4-fluoro-2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole (CID 102365272) is (4S)-4-tert-butyl-2-[4-fluoro-2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-[4-fluoro-2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-[4-fluoro-2-(4-methylphenyl)sulfinylphenyl]-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-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is OUIIDXVQOBRUGW-YDONVPIESA-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-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-[4-fluoro-2-(4-methylphenyl)sulfinylphenyl]-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-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 102365272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).