[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane

C27H31NO3S2Si — CID 11827319

IUPAC[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
SMILESC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C27H31NO3S2Si/c1-21(20-33(29,30)26-28-24-17-11-12-18-25(24)32-26)19-31-34(27(2,3)4,22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-18,21H,19-20H2,1-4H3/t21-/m0/s1
InChIKeyFTPSYFXWTLOGGM-NRFANRHFSA-N
MW509.77 g/mol
LogP5.28
Rot. Bonds8

About [(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane

[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane (PubChem CID 11827319) has the molecular formula C27H31NO3S2Si and a molecular weight of 509.77 g/mol. Its IUPAC name is [(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
PubChem CID11827319
Molecular FormulaC27H31NO3S2Si
Molecular Weight509.77 g/mol
Exact Mass509.15
IUPAC Name[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane
SMILESC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C27H31NO3S2Si/c1-21(20-33(29,30)26-28-24-17-11-12-18-25(24)32-26)19-31-34(27(2,3)4,22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-18,21H,19-20H2,1-4H3/t21-/m0/s1
InChIKeyFTPSYFXWTLOGGM-NRFANRHFSA-N
XLogP5.28
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.77
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
[(E,2S,3S,4S,8R)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 11060439
[(E,2R,3S,4S,8S)-9-(1,3-benzothiazol-2-ylsulfonyl)-3-methoxy-4,6,8-trimethylnon-5-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 640706
[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl] methanesulfonate
CID 140814430
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-methylbutanal
CID 134973268
tert-butyl-[(2S,6S)-2,6-dimethyltridecoxy]-diphenylsilane
CID 11634122
2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609
[(3S,4S)-6-(1,3-benzothiazol-2-ylsulfonyl)-4-methyl-1-phenylmethoxyhexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 50915696
tert-butyl-[(2S,5S)-2,5-dimethyl-6-phenylhexoxy]-diphenylsilane
CID 134925581
(2R,4S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptan-1-ol
CID 132558516
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one
CID 87903767

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane (CID 11827319) is [(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane is C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CS(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of [(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane?
The InChIKey is FTPSYFXWTLOGGM-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31NO3S2Si/c1-21(20-33(29,30)26-28-24-17-11-12-18-25(24)32-26)19-31-34(27(2,3)4,22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-18,21H,19-20H2,1-4H3/t21-/m0/s1.
What are the key properties of [(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane?
[(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane has a molecular weight of 509.77 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 11827319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).