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

C21H20Cl2F3NO3S — CID 15259400

IUPAC(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCO[C@]1(C(F)(F)F)ON=C(c2c(C)c(Cl)c(C)c(Cl)c2C)[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H20Cl2F3NO3S/c1-10-6-8-14(9-7-10)31(28)19-18(27-30-20(19,29-5)21(24,25)26)15-11(2)16(22)13(4)17(23)12(15)3/h6-9,19H,1-5H3/t19-,20-,31-/m0/s1
InChIKeyGEBGQKLVZJPAOD-BPJQYFMOSA-N
MW494.36 g/mol
LogP6.04
Rot. Bonds4

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

(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 15259400) has the molecular formula C21H20Cl2F3NO3S and a molecular weight of 494.36 g/mol. Its IUPAC name is (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-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-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID15259400
Molecular FormulaC21H20Cl2F3NO3S
Molecular Weight494.36 g/mol
Exact Mass493.05
IUPAC Name(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCO[C@]1(C(F)(F)F)ON=C(c2c(C)c(Cl)c(C)c(Cl)c2C)[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H20Cl2F3NO3S/c1-10-6-8-14(9-7-10)31(28)19-18(27-30-20(19,29-5)21(24,25)26)15-11(2)16(22)13(4)17(23)12(15)3/h6-9,19H,1-5H3/t19-,20-,31-/m0/s1
InChIKeyGEBGQKLVZJPAOD-BPJQYFMOSA-N
XLogP6.04
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.36
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-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-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole (CID 15259400) is (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-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-methoxy-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-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole is CO[C@]1(C(F)(F)F)ON=C(c2c(C)c(Cl)c(C)c(Cl)c2C)[C@@H]1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is GEBGQKLVZJPAOD-BPJQYFMOSA-N. The full InChI is InChI=1S/C21H20Cl2F3NO3S/c1-10-6-8-14(9-7-10)31(28)19-18(27-30-20(19,29-5)21(24,25)26)15-11(2)16(22)13(4)17(23)12(15)3/h6-9,19H,1-5H3/t19-,20-,31-/m0/s1.
What are the key properties of (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
(4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 494.36 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 15259400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).