(1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol

C14H16F3NOS — CID 59732561

IUPAC(1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol
SMILESC=C/C(=C/C[C@H](O)/C(C)=C/c1csc(C)n1)C(F)(F)F
InChIInChI=1S/C14H16F3NOS/c1-4-11(14(15,16)17)5-6-13(19)9(2)7-12-8-20-10(3)18-12/h4-5,7-8,13,19H,1,6H2,2-3H3/b9-7+,11-5-/t13-/m0/s1
InChIKeyLAIPZHZZKIXRPA-HWIXFFBASA-N
MW303.35 g/mol
LogP4.28
Rot. Bonds5

About (1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol

(1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol (PubChem CID 59732561) has the molecular formula C14H16F3NOS and a molecular weight of 303.35 g/mol. Its IUPAC name is (1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol.

Molecular Properties

Compound Name(1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol
PubChem CID59732561
Molecular FormulaC14H16F3NOS
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name(1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol
SMILESC=C/C(=C/C[C@H](O)/C(C)=C/c1csc(C)n1)C(F)(F)F
InChIInChI=1S/C14H16F3NOS/c1-4-11(14(15,16)17)5-6-13(19)9(2)7-12-8-20-10(3)18-12/h4-5,7-8,13,19H,1,6H2,2-3H3/b9-7+,11-5-/t13-/m0/s1
InChIKeyLAIPZHZZKIXRPA-HWIXFFBASA-N
XLogP4.28
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Hydroxyketone 12
CID 21589491
(1E,3S,5Z,10S,11R)-2,10-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol
CID 71188974
(6Z,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one
CID 11312847
(1E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-ol
CID 11769733
(E)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one
CID 11287992
(E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one
CID 101057784
(Z)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-ol
CID 15460610
(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
(E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-ol
CID 22339147
2-Fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-ol
CID 54434885
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 56988861
(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 (1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol?
The IUPAC name of (1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol (CID 59732561) is (1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol.
What is the SMILES notation for (1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol?
The canonical SMILES for (1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol is C=C/C(=C/C[C@H](O)/C(C)=C/c1csc(C)n1)C(F)(F)F.
What is the InChIKey of (1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol?
The InChIKey is LAIPZHZZKIXRPA-HWIXFFBASA-N. The full InChI is InChI=1S/C14H16F3NOS/c1-4-11(14(15,16)17)5-6-13(19)9(2)7-12-8-20-10(3)18-12/h4-5,7-8,13,19H,1,6H2,2-3H3/b9-7+,11-5-/t13-/m0/s1.
What are the key properties of (1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol?
(1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol has a molecular weight of 303.35 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-ol is sourced from PubChem (CID 59732561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).