(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole

C16H22FNO2S — CID 57305742

IUPAC(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
SMILESCSc1ccc([C@H]2OC(CCOC(C)C)=N[C@@H]2CF)cc1
InChIInChI=1S/C16H22FNO2S/c1-11(2)19-9-8-15-18-14(10-17)16(20-15)12-4-6-13(21-3)7-5-12/h4-7,11,14,16H,8-10H2,1-3H3/t14-,16-/m1/s1
InChIKeyVZHAIHQAZOFLBT-GDBMZVCRSA-N
MW311.42 g/mol
LogP4.03
Rot. Bonds7

About (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole

(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 57305742) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
PubChem CID57305742
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
SMILESCSc1ccc([C@H]2OC(CCOC(C)C)=N[C@@H]2CF)cc1
InChIInChI=1S/C16H22FNO2S/c1-11(2)19-9-8-15-18-14(10-17)16(20-15)12-4-6-13(21-3)7-5-12/h4-7,11,14,16H,8-10H2,1-3H3/t14-,16-/m1/s1
InChIKeyVZHAIHQAZOFLBT-GDBMZVCRSA-N
XLogP4.03
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole (CID 57305742) is (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole is CSc1ccc([C@H]2OC(CCOC(C)C)=N[C@@H]2CF)cc1.
What is the InChIKey of (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is VZHAIHQAZOFLBT-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-11(2)19-9-8-15-18-14(10-17)16(20-15)12-4-6-13(21-3)7-5-12/h4-7,11,14,16H,8-10H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole?
(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 311.42 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 57305742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).