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

C17H28FNO3SSi — CID 20822807

IUPACethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate
SMILESCCOC(=O)CC(O[Si](C)(C)C(C)(C)C)/C(F)=C\c1csc(C)n1
InChIInChI=1S/C17H28FNO3SSi/c1-8-21-16(20)10-15(22-24(6,7)17(3,4)5)14(18)9-13-11-23-12(2)19-13/h9,11,15H,8,10H2,1-7H3/b14-9+
InChIKeyFVRDNHUXQQZQRL-NTEUORMPSA-N
MW373.57 g/mol
LogP5.11
Rot. Bonds7

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

ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate (PubChem CID 20822807) has the molecular formula C17H28FNO3SSi and a molecular weight of 373.57 g/mol. Its IUPAC name is ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate
PubChem CID20822807
Molecular FormulaC17H28FNO3SSi
Molecular Weight373.57 g/mol
Exact Mass373.15
IUPAC Nameethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate
SMILESCCOC(=O)CC(O[Si](C)(C)C(C)(C)C)/C(F)=C\c1csc(C)n1
InChIInChI=1S/C17H28FNO3SSi/c1-8-21-16(20)10-15(22-24(6,7)17(3,4)5)14(18)9-13-11-23-12(2)19-13/h9,11,15H,8,10H2,1-7H3/b14-9+
InChIKeyFVRDNHUXQQZQRL-NTEUORMPSA-N
XLogP5.11
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.57
LogP ≤ 55.11
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

(S,4E)-1,3-Di-(tert-butyldimethylsilyloxy)-4-methyl-5-(2-methylthiazol-4-yl)-pent-4-ene
CID 10993911
(S,4E)-3-(tert-Butyldimethylsilyloxy)-4-methyl-5-(2-methyl-thiazol-4-yl)-pent-4-enal
CID 11045612
(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
(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 15460615
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 56988861
tert-butyl-[(3S)-2-fluoro-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]oxy-dimethylsilane
CID 57192265
(Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 60024278
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
(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 69680475

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate?
The IUPAC name of ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate (CID 20822807) is ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate.
What is the SMILES notation for ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate?
The canonical SMILES for ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate is CCOC(=O)CC(O[Si](C)(C)C(C)(C)C)/C(F)=C\c1csc(C)n1.
What is the InChIKey of ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate?
The InChIKey is FVRDNHUXQQZQRL-NTEUORMPSA-N. The full InChI is InChI=1S/C17H28FNO3SSi/c1-8-21-16(20)10-15(22-24(6,7)17(3,4)5)14(18)9-13-11-23-12(2)19-13/h9,11,15H,8,10H2,1-7H3/b14-9+.
What are the key properties of ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate?
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate has a molecular weight of 373.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoate is sourced from PubChem (CID 20822807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).