(E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one

C11H14FNO2S — CID 101057784

IUPAC(E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one
SMILESC/C(=C\c1csc(C)n1)[C@@H](O)CC(=O)CF
InChIInChI=1S/C11H14FNO2S/c1-7(11(15)4-10(14)5-12)3-9-6-16-8(2)13-9/h3,6,11,15H,4-5H2,1-2H3/b7-3+/t11-/m0/s1
InChIKeyQMOYILNRCNNVHA-KTROKBFUSA-N
MW243.30 g/mol
LogP2.14
Rot. Bonds5

About (E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one

(E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one (PubChem CID 101057784) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is (E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one.

Molecular Properties

Compound Name(E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one
PubChem CID101057784
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name(E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one
SMILESC/C(=C\c1csc(C)n1)[C@@H](O)CC(=O)CF
InChIInChI=1S/C11H14FNO2S/c1-7(11(15)4-10(14)5-12)3-9-6-16-8(2)13-9/h3,6,11,15H,4-5H2,1-2H3/b7-3+/t11-/m0/s1
InChIKeyQMOYILNRCNNVHA-KTROKBFUSA-N
XLogP2.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one with MolForge

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Related Compounds

(6E)-3,5-Dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)-6-heptenoic acid
CID 11140218
Methoxycarboxylic acid 42
CID 11746779
(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,4,6,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
CID 11761347
(4S,8Z,11S,12E)-11-Hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 11100179
(4S,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 11121220
Hydroxyketone 12
CID 21589491
(4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 44559969
(4S,8Z,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 44559970
(6Z,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one
CID 11312847
11-Hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 75069677
11-Hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 75069678
(4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 162819047

Frequently Asked Questions

What is the IUPAC name of (E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one?
The IUPAC name of (E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one (CID 101057784) is (E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one.
What is the SMILES notation for (E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one?
The canonical SMILES for (E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one is C/C(=C\c1csc(C)n1)[C@@H](O)CC(=O)CF.
What is the InChIKey of (E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one?
The InChIKey is QMOYILNRCNNVHA-KTROKBFUSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-7(11(15)4-10(14)5-12)3-9-6-16-8(2)13-9/h3,6,11,15H,4-5H2,1-2H3/b7-3+/t11-/m0/s1.
What are the key properties of (E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one?
(E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one has a molecular weight of 243.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-1-fluoro-4-hydroxy-5-methyl-6-(2-methyl-1,3-thiazol-4-yl)hex-5-en-2-one is sourced from PubChem (CID 101057784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).