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

C18H14Cl2F3NO3S — CID 15259401

IUPAC(4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCO[C@]1(C(F)(F)F)ON=C(c2c(Cl)cccc2Cl)[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H14Cl2F3NO3S/c1-10-6-8-11(9-7-10)28(25)16-15(14-12(19)4-3-5-13(14)20)24-27-17(16,26-2)18(21,22)23/h3-9,16H,1-2H3/t16-,17-,28-/m0/s1
InChIKeyNCVZBQOJHVVGQQ-VUFWKLLHSA-N
MW452.28 g/mol
LogP5.12
Rot. Bonds4

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

(4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 15259401) has the molecular formula C18H14Cl2F3NO3S and a molecular weight of 452.28 g/mol. Its IUPAC name is (4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID15259401
Molecular FormulaC18H14Cl2F3NO3S
Molecular Weight452.28 g/mol
Exact Mass451.00
IUPAC Name(4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCO[C@]1(C(F)(F)F)ON=C(c2c(Cl)cccc2Cl)[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H14Cl2F3NO3S/c1-10-6-8-11(9-7-10)28(25)16-15(14-12(19)4-3-5-13(14)20)24-27-17(16,26-2)18(21,22)23/h3-9,16H,1-2H3/t16-,17-,28-/m0/s1
InChIKeyNCVZBQOJHVVGQQ-VUFWKLLHSA-N
XLogP5.12
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.28
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of (4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole (CID 15259401) is (4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for (4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for (4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole is CO[C@]1(C(F)(F)F)ON=C(c2c(Cl)cccc2Cl)[C@@H]1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is NCVZBQOJHVVGQQ-VUFWKLLHSA-N. The full InChI is InChI=1S/C18H14Cl2F3NO3S/c1-10-6-8-11(9-7-10)28(25)16-15(14-12(19)4-3-5-13(14)20)24-27-17(16,26-2)18(21,22)23/h3-9,16H,1-2H3/t16-,17-,28-/m0/s1.
What are the key properties of (4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
(4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 452.28 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(2,6-dichlorophenyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 15259401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).