(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole

C21H20Cl2F3NO2S — CID 59652422

IUPAC(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1ccc([S@](=O)[C@H]2C(c3c(C)c(Cl)c(C)c(Cl)c3C)=NO[C@]2(C)C(F)(F)F)cc1
InChIInChI=1S/C21H20Cl2F3NO2S/c1-10-6-8-14(9-7-10)30(28)19-18(27-29-20(19,5)21(24,25)26)15-11(2)16(22)13(4)17(23)12(15)3/h6-9,19H,1-5H3/t19-,20-,30-/m0/s1
InChIKeyGUSHZSQXIQMUEF-PBWJEYPYSA-N
MW478.36 g/mol
LogP6.46
Rot. Bonds3

About (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole

(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 59652422) has the molecular formula C21H20Cl2F3NO2S and a molecular weight of 478.36 g/mol. Its IUPAC name is (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID59652422
Molecular FormulaC21H20Cl2F3NO2S
Molecular Weight478.36 g/mol
Exact Mass477.05
IUPAC Name(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1ccc([S@](=O)[C@H]2C(c3c(C)c(Cl)c(C)c(Cl)c3C)=NO[C@]2(C)C(F)(F)F)cc1
InChIInChI=1S/C21H20Cl2F3NO2S/c1-10-6-8-14(9-7-10)30(28)19-18(27-29-20(19,5)21(24,25)26)15-11(2)16(22)13(4)17(23)12(15)3/h6-9,19H,1-5H3/t19-,20-,30-/m0/s1
InChIKeyGUSHZSQXIQMUEF-PBWJEYPYSA-N
XLogP6.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.36
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
CID 15259399
(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 15259400
(4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 15259401
(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
CID 15643601
(4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 59652459
(4S,5R)-3-(2,6-dichlorophenyl)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
CID 117788042
(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 143608155
[(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium
CID 143608240
3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole
CID 10789305
methyl 3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4H-1,2-oxazole-4-carboxylate
CID 11799546
methyl (4S,5S)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[(4-methylphenyl)sulfinylmethyl]-4H-1,2-oxazole-4-carboxylate
CID 21783845
methyl (4R,5S)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-(fluoromethyl)-5-[(4-methylphenyl)sulfinylmethyl]-4H-1,2-oxazole-4-carboxylate
CID 21783846

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole (CID 59652422) is (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole is Cc1ccc([S@](=O)[C@H]2C(c3c(C)c(Cl)c(C)c(Cl)c3C)=NO[C@]2(C)C(F)(F)F)cc1.
What is the InChIKey of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is GUSHZSQXIQMUEF-PBWJEYPYSA-N. The full InChI is InChI=1S/C21H20Cl2F3NO2S/c1-10-6-8-14(9-7-10)30(28)19-18(27-29-20(19,5)21(24,25)26)15-11(2)16(22)13(4)17(23)12(15)3/h6-9,19H,1-5H3/t19-,20-,30-/m0/s1.
What are the key properties of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 478.36 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 59652422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).