[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate

C16H21NO2S — CID 11266290

IUPAC[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate
SMILESC=C/C(C)=C\C[C@H](OC(C)=O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C16H21NO2S/c1-6-11(2)7-8-16(19-14(5)18)12(3)9-15-10-20-13(4)17-15/h6-7,9-10,16H,1,8H2,2-5H3/b11-7-,12-9+/t16-/m0/s1
InChIKeyJOXBQLMKHVTSOC-PNEZLPGLSA-N
MW291.42 g/mol
LogP4.31
Rot. Bonds6

About [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate

[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate (PubChem CID 11266290) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate.

Molecular Properties

Compound Name[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate
PubChem CID11266290
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate
SMILESC=C/C(C)=C\C[C@H](OC(C)=O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C16H21NO2S/c1-6-11(2)7-8-16(19-14(5)18)12(3)9-15-10-20-13(4)17-15/h6-7,9-10,16H,1,8H2,2-5H3/b11-7-,12-9+/t16-/m0/s1
InChIKeyJOXBQLMKHVTSOC-PNEZLPGLSA-N
XLogP4.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate
CID 59097713
[(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate
CID 59638846
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane
CID 91571882
[2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate
CID 123893018
4-[(3S)-6-iodo-3-methoxy-2-methylhexa-1,5-dienyl]-2-methyl-1,3-thiazole
CID 91359235
triethyl-[(3S)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]oxysilane
CID 90972349
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate
CID 90309878
4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen
CID 158873565
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dien-1-ol
CID 57270333
(2Z,6E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dien-1-ol
CID 6025407
(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
CID 11831158
[(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate
CID 10814980

Frequently Asked Questions

What is the IUPAC name of [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate?
The IUPAC name of [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate (CID 11266290) is [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate.
What is the SMILES notation for [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate?
The canonical SMILES for [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate is C=C/C(C)=C\C[C@H](OC(C)=O)/C(C)=C/c1csc(C)n1.
What is the InChIKey of [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate?
The InChIKey is JOXBQLMKHVTSOC-PNEZLPGLSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-6-11(2)7-8-16(19-14(5)18)12(3)9-15-10-20-13(4)17-15/h6-7,9-10,16H,1,8H2,2-5H3/b11-7-,12-9+/t16-/m0/s1.
What are the key properties of [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate?
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate has a molecular weight of 291.42 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate is sourced from PubChem (CID 11266290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).