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

C18H16Cl2FNO3S — CID 11811772

IUPAC(4S,5R)-3-(2,6-dichlorophenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
SMILESCO[C@]1(CF)ON=C(c2c(Cl)cccc2Cl)[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H16Cl2FNO3S/c1-11-6-8-12(9-7-11)26(23)17-16(22-25-18(17,10-21)24-2)15-13(19)4-3-5-14(15)20/h3-9,17H,10H2,1-2H3/t17-,18+,26-/m0/s1
InChIKeyZILDCYKMPYZPJY-DFXHWTJYSA-N
MW416.30 g/mol
LogP4.52
Rot. Bonds5

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

(4S,5R)-3-(2,6-dichlorophenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole (PubChem CID 11811772) has the molecular formula C18H16Cl2FNO3S and a molecular weight of 416.30 g/mol. Its IUPAC name is (4S,5R)-3-(2,6-dichlorophenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-3-(2,6-dichlorophenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
PubChem CID11811772
Molecular FormulaC18H16Cl2FNO3S
Molecular Weight416.30 g/mol
Exact Mass415.02
IUPAC Name(4S,5R)-3-(2,6-dichlorophenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole
SMILESCO[C@]1(CF)ON=C(c2c(Cl)cccc2Cl)[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H16Cl2FNO3S/c1-11-6-8-12(9-7-11)26(23)17-16(22-25-18(17,10-21)24-2)15-13(19)4-3-5-14(15)20/h3-9,17H,10H2,1-2H3/t17-,18+,26-/m0/s1
InChIKeyZILDCYKMPYZPJY-DFXHWTJYSA-N
XLogP4.52
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole
CID 15643600
(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
(4S,5R)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 117788597
(4S,5R)-5-(difluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole
CID 117788604
(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)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-5-(trifluoromethyl)-4H-1,2-oxazole
CID 143608169
[(5R)-3-(2,6-dichlorophenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium
CID 143608206

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(2,6-dichlorophenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole?
The IUPAC name of (4S,5R)-3-(2,6-dichlorophenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole (CID 11811772) is (4S,5R)-3-(2,6-dichlorophenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole.
What is the SMILES notation for (4S,5R)-3-(2,6-dichlorophenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole?
The canonical SMILES for (4S,5R)-3-(2,6-dichlorophenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole is CO[C@]1(CF)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-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole?
The InChIKey is ZILDCYKMPYZPJY-DFXHWTJYSA-N. The full InChI is InChI=1S/C18H16Cl2FNO3S/c1-11-6-8-12(9-7-11)26(23)17-16(22-25-18(17,10-21)24-2)15-13(19)4-3-5-14(15)20/h3-9,17H,10H2,1-2H3/t17-,18+,26-/m0/s1.
What are the key properties of (4S,5R)-3-(2,6-dichlorophenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole?
(4S,5R)-3-(2,6-dichlorophenyl)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole has a molecular weight of 416.30 g/mol, XLogP of 4.52, 5 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-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-4H-1,2-oxazole is sourced from PubChem (CID 11811772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).