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

C15H26FNO2SSi — CID 56988861

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
SMILESCc1nc(C=C(F)[C@H](CCO)O[Si](C)(C)C(C)(C)C)cs1
InChIInChI=1S/C15H26FNO2SSi/c1-11-17-12(10-20-11)9-13(16)14(7-8-18)19-21(5,6)15(2,3)4/h9-10,14,18H,7-8H2,1-6H3/t14-/m0/s1
InChIKeyIORDAROUHHIDBV-AWEZNQCLSA-N
MW331.53 g/mol
LogP4.53
Rot. Bonds6

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

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol (PubChem CID 56988861) has the molecular formula C15H26FNO2SSi and a molecular weight of 331.53 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
PubChem CID56988861
Molecular FormulaC15H26FNO2SSi
Molecular Weight331.53 g/mol
Exact Mass331.14
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
SMILESCc1nc(C=C(F)[C@H](CCO)O[Si](C)(C)C(C)(C)C)cs1
InChIInChI=1S/C15H26FNO2SSi/c1-11-17-12(10-20-11)9-13(16)14(7-8-18)19-21(5,6)15(2,3)4/h9-10,14,18H,7-8H2,1-6H3/t14-/m0/s1
InChIKeyIORDAROUHHIDBV-AWEZNQCLSA-N
XLogP4.53
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(-)-(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
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
tert-butyl-[(Z,3S)-2-fluoro-5-iodo-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]oxy-dimethylsilane
CID 15460616
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-[(E)-2-fluoro-5-iodo-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]oxy-dimethylsilane
CID 23001728
tert-butyl-[(3S)-2-fluoro-5-iodo-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]oxy-dimethylsilane
CID 57095608
tert-butyl-[(3S)-2-fluoro-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]oxy-dimethylsilane
CID 57192265
(1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol
CID 59732561
(3S)-1-(2-Methylthiazole-4-yl)-2-methyl-6-(trifluoromethyl)-1,5,8-nonatriene-3-ol
CID 60018656

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol (CID 56988861) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol is Cc1nc(C=C(F)[C@H](CCO)O[Si](C)(C)C(C)(C)C)cs1.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol?
The InChIKey is IORDAROUHHIDBV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H26FNO2SSi/c1-11-17-12(10-20-11)9-13(16)14(7-8-18)19-21(5,6)15(2,3)4/h9-10,14,18H,7-8H2,1-6H3/t14-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol has a molecular weight of 331.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol is sourced from PubChem (CID 56988861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).