[(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate

C18H19NO4S2 — CID 101410143

IUPAC[(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCSc1ccc([C@@H]2OC(c3ccccc3)=N[C@H]2COS(C)(=O)=O)cc1
InChIInChI=1S/C18H19NO4S2/c1-24-15-10-8-13(9-11-15)17-16(12-22-25(2,20)21)19-18(23-17)14-6-4-3-5-7-14/h3-11,16-17H,12H2,1-2H3/t16-,17-/m0/s1
InChIKeyMJSHJYNTVDJVIU-IRXDYDNUSA-N
MW377.49 g/mol
LogP3.27
Rot. Bonds6

About [(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate

[(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate (PubChem CID 101410143) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is [(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
PubChem CID101410143
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Name[(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCSc1ccc([C@@H]2OC(c3ccccc3)=N[C@H]2COS(C)(=O)=O)cc1
InChIInChI=1S/C18H19NO4S2/c1-24-15-10-8-13(9-11-15)17-16(12-22-25(2,20)21)19-18(23-17)14-6-4-3-5-7-14/h3-11,16-17H,12H2,1-2H3/t16-,17-/m0/s1
InChIKeyMJSHJYNTVDJVIU-IRXDYDNUSA-N
XLogP3.27
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11162788
[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 15259255
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-pyridin-3-yl-4,5-dihydro-1,3-oxazole
CID 10869276
[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
CID 15634536
(2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl acetate
CID 163623507
[4-[(4S,5R)-4-(fluoromethyl)-2-phenyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
CID 122659358
5-(4-methylsulfanylphenyl)-3-phenyl-2,5-dihydro-1,2,4-oxadiazole
CID 4784423
N-benzyl-6-chloro-5-[(E)-2-[(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]ethenyl]-N-propan-2-ylpyridin-2-amine
CID 11306964
(4R,5R)-4,5-diphenyl-2-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 102576068
(4S,5R)-4-ethyl-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole
CID 89325688
(4S,5R)-5-(methoxymethyl)-2,4-diphenyl-4,5-dihydro-1,3-oxazole
CID 10730547
2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid
CID 18377518

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate?
The IUPAC name of [(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate (CID 101410143) is [(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate is CSc1ccc([C@@H]2OC(c3ccccc3)=N[C@H]2COS(C)(=O)=O)cc1.
What is the InChIKey of [(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate?
The InChIKey is MJSHJYNTVDJVIU-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H19NO4S2/c1-24-15-10-8-13(9-11-15)17-16(12-22-25(2,20)21)19-18(23-17)14-6-4-3-5-7-14/h3-11,16-17H,12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of [(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate?
[(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate has a molecular weight of 377.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 101410143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).