[(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane

C27H39NO2SSi — CID 10838074

IUPAC[(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane
SMILESCc1ccc(SCC2=N[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C27H39NO2SSi/c1-19(2)32(20(3)4,21(5)6)29-17-25-27(23-11-9-8-10-12-23)30-26(28-25)18-31-24-15-13-22(7)14-16-24/h8-16,19-21,25,27H,17-18H2,1-7H3/t25-,27-/m0/s1
InChIKeyIZJDNSYMWRUYCC-BDYUSTAISA-N
MW469.77 g/mol
LogP7.82
Rot. Bonds10

About [(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane

[(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane (PubChem CID 10838074) has the molecular formula C27H39NO2SSi and a molecular weight of 469.77 g/mol. Its IUPAC name is [(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane
PubChem CID10838074
Molecular FormulaC27H39NO2SSi
Molecular Weight469.77 g/mol
Exact Mass469.25
IUPAC Name[(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane
SMILESCc1ccc(SCC2=N[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C27H39NO2SSi/c1-19(2)32(20(3)4,21(5)6)29-17-25-27(23-11-9-8-10-12-23)30-26(28-25)18-31-24-15-13-22(7)14-16-24/h8-16,19-21,25,27H,17-18H2,1-7H3/t25-,27-/m0/s1
InChIKeyIZJDNSYMWRUYCC-BDYUSTAISA-N
XLogP7.82
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.77
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4-(Fluoromethyl)-5-[4-(methylthio)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11001103
4-(Fluoromethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 14597701
4-(Fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 14597703
2-Benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 23374804
(4S,5R)-4-(fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 57239198
(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
CID 57305742
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylsulfinyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 59699464
(4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 11470738
4-Methoxymethyl-5-phenyl-2-(1-phenylthio-ethyl)-4,5-dihydro-oxazole
CID 586174
(4R,5S)-4-(methylsulfanylmethyl)-2-[[(4R,5S)-4-(methylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole
CID 10764921
(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11162788
(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 23251250

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane?
The IUPAC name of [(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane (CID 10838074) is [(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane?
The canonical SMILES for [(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane is Cc1ccc(SCC2=N[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](c3ccccc3)O2)cc1.
What is the InChIKey of [(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane?
The InChIKey is IZJDNSYMWRUYCC-BDYUSTAISA-N. The full InChI is InChI=1S/C27H39NO2SSi/c1-19(2)32(20(3)4,21(5)6)29-17-25-27(23-11-9-8-10-12-23)30-26(28-25)18-31-24-15-13-22(7)14-16-24/h8-16,19-21,25,27H,17-18H2,1-7H3/t25-,27-/m0/s1.
What are the key properties of [(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane?
[(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane has a molecular weight of 469.77 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane is sourced from PubChem (CID 10838074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).