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

C18H18FNO3S — CID 15643600

IUPAC(4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole
SMILESCO[C@]1(CF)ON=C(c2ccccc2)[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H18FNO3S/c1-13-8-10-15(11-9-13)24(21)17-16(14-6-4-3-5-7-14)20-23-18(17,12-19)22-2/h3-11,17H,12H2,1-2H3/t17-,18+,24-/m0/s1
InChIKeySTUIOJGAQHVQEI-RHGYRFJNSA-N
MW347.41 g/mol
LogP3.22
Rot. Bonds5

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

(4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole (PubChem CID 15643600) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is (4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole
PubChem CID15643600
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name(4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole
SMILESCO[C@]1(CF)ON=C(c2ccccc2)[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H18FNO3S/c1-13-8-10-15(11-9-13)24(21)17-16(14-6-4-3-5-7-14)20-23-18(17,12-19)22-2/h3-11,17H,12H2,1-2H3/t17-,18+,24-/m0/s1
InChIKeySTUIOJGAQHVQEI-RHGYRFJNSA-N
XLogP3.22
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole?
The IUPAC name of (4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole (CID 15643600) is (4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole.
What is the SMILES notation for (4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole?
The canonical SMILES for (4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole is CO[C@]1(CF)ON=C(c2ccccc2)[C@@H]1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole?
The InChIKey is STUIOJGAQHVQEI-RHGYRFJNSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-13-8-10-15(11-9-13)24(21)17-16(14-6-4-3-5-7-14)20-23-18(17,12-19)22-2/h3-11,17H,12H2,1-2H3/t17-,18+,24-/m0/s1.
What are the key properties of (4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole?
(4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole has a molecular weight of 347.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(fluoromethyl)-5-methoxy-4-[(R)-(4-methylphenyl)sulfinyl]-3-phenyl-4H-1,2-oxazole is sourced from PubChem (CID 15643600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).