(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal

C16H27NO2SSi — CID 11045612

IUPAC(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal
SMILESC/C(=C\c1csc(C)n1)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H27NO2SSi/c1-12(10-14-11-20-13(2)17-14)15(8-9-18)19-21(6,7)16(3,4)5/h9-11,15H,8H2,1-7H3/b12-10+/t15-/m0/s1
InChIKeyIGKZHDYPUAXZTJ-PABFRNLHSA-N
MW325.55 g/mol
LogP4.83
Rot. Bonds6

About (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal

(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal (PubChem CID 11045612) has the molecular formula C16H27NO2SSi and a molecular weight of 325.55 g/mol. Its IUPAC name is (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal.

Molecular Properties

Compound Name(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal
PubChem CID11045612
Molecular FormulaC16H27NO2SSi
Molecular Weight325.55 g/mol
Exact Mass325.15
IUPAC Name(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal
SMILESC/C(=C\c1csc(C)n1)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H27NO2SSi/c1-12(10-14-11-20-13(2)17-14)15(8-9-18)19-21(6,7)16(3,4)5/h9-11,15H,8H2,1-7H3/b12-10+/t15-/m0/s1
InChIKeyIGKZHDYPUAXZTJ-PABFRNLHSA-N
XLogP4.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.55
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,6Z,9S,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dienal
CID 10274668
(-)-(3S,4E)-3-{[tert-Butyl(dimethyl)silyl]oxy}-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 10936330
(S,4E)-1,3-Di-(tert-butyldimethylsilyloxy)-4-methyl-5-(2-methylthiazol-4-yl)-pent-4-ene
CID 10993911
(s,2z,6e)-5-(Tert-butyldimethylsilyloxy)-2-iodo-6-methyl-7-(2-methylthiazol-4-yl)-hepta-2.6-diene
CID 11037924
(2S,6Z,9S,10E)-9-[[fluoro-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-2,6,10-trimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dienal
CID 71517142
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal
CID 57037222
ethyl (Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate
CID 15460614
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate
CID 20822807
tert-butyl-[(3S)-2-fluoro-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]oxy-dimethylsilane
CID 57192265
ethyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate
CID 60024279
ethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate
CID 69680439
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate
CID 69680441

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal?
The IUPAC name of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal (CID 11045612) is (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal.
What is the SMILES notation for (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal?
The canonical SMILES for (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal is C/C(=C\c1csc(C)n1)[C@H](CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal?
The InChIKey is IGKZHDYPUAXZTJ-PABFRNLHSA-N. The full InChI is InChI=1S/C16H27NO2SSi/c1-12(10-14-11-20-13(2)17-14)15(8-9-18)19-21(6,7)16(3,4)5/h9-11,15H,8H2,1-7H3/b12-10+/t15-/m0/s1.
What are the key properties of (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal?
(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal has a molecular weight of 325.55 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enal is sourced from PubChem (CID 11045612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).