tert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane

C27H33NO2SSi — CID 101071233

IUPACtert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane
SMILESCC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@@H]1COC(C2C=CC=C2Sc2ccccc2)=N1
InChIInChI=1S/C27H33NO2SSi/c1-27(2,3)32(4,5)30-25(20-13-8-6-9-14-20)23-19-29-26(28-23)22-17-12-18-24(22)31-21-15-10-7-11-16-21/h6-18,22-23,25H,19H2,1-5H3/t22?,23-,25-/m0/s1
InChIKeyXAAQDJQSNMDFBB-HPZMQGABSA-N
MW463.72 g/mol
LogP7.41
Rot. Bonds7

About tert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane

tert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane (PubChem CID 101071233) has the molecular formula C27H33NO2SSi and a molecular weight of 463.72 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane
PubChem CID101071233
Molecular FormulaC27H33NO2SSi
Molecular Weight463.72 g/mol
Exact Mass463.20
IUPAC Nametert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane
SMILESCC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@@H]1COC(C2C=CC=C2Sc2ccccc2)=N1
InChIInChI=1S/C27H33NO2SSi/c1-27(2,3)32(4,5)30-25(20-13-8-6-9-14-20)23-19-29-26(28-23)22-17-12-18-24(22)31-21-15-10-7-11-16-21/h6-18,22-23,25H,19H2,1-5H3/t22?,23-,25-/m0/s1
InChIKeyXAAQDJQSNMDFBB-HPZMQGABSA-N
XLogP7.41
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.72
LogP ≤ 57.41
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

4-Methoxymethyl-5-phenyl-2-(1-phenylthio-ethyl)-4,5-dihydro-oxazole
CID 586174
(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11162788
(4R,5S)-4-methyl-5-phenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
CID 10039487
tert-butyl-dimethyl-[[(4S,5S)-2-[2-(4-methylphenyl)sulfanylphenyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane
CID 10696399
[(4S,5S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane
CID 10814766
[(4S,5S)-2-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane
CID 10838074
(4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole
CID 10994819
CID 11192525
CID 11192525
CID 11192526
CID 11192526
[(4S,5S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane
CID 11799118
tert-butyl-dimethyl-[[(4S,5S)-5-phenyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane
CID 15547942
[(4S,5S)-2-[(4-methylphenyl)sulfinylmethyl]-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy-tri(propan-2-yl)silane
CID 21626138

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane (CID 101071233) is tert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane is CC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@@H]1COC(C2C=CC=C2Sc2ccccc2)=N1.
What is the InChIKey of tert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane?
The InChIKey is XAAQDJQSNMDFBB-HPZMQGABSA-N. The full InChI is InChI=1S/C27H33NO2SSi/c1-27(2,3)32(4,5)30-25(20-13-8-6-9-14-20)23-19-29-26(28-23)22-17-12-18-24(22)31-21-15-10-7-11-16-21/h6-18,22-23,25H,19H2,1-5H3/t22?,23-,25-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane?
tert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane has a molecular weight of 463.72 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(S)-phenyl-[(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]methoxy]silane is sourced from PubChem (CID 101071233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).