(1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one

C14H19NO2S — CID 101057780

IUPAC(1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one
SMILESCC/C=C/C(=O)C[C@@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C14H19NO2S/c1-4-5-6-13(16)8-14(17)10(2)7-12-9-18-11(3)15-12/h5-7,9,14,17H,4,8H2,1-3H3/b6-5+,10-7+/t14-/m1/s1
InChIKeyBCWIOFZBMVMAGS-NAKAFRPHSA-N
MW265.38 g/mol
LogP3.14
Rot. Bonds6

About (1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one

(1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one (PubChem CID 101057780) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is (1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one.

Molecular Properties

Compound Name(1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one
PubChem CID101057780
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name(1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one
SMILESCC/C=C/C(=O)C[C@@H](O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C14H19NO2S/c1-4-5-6-13(16)8-14(17)10(2)7-12-9-18-11(3)15-12/h5-7,9,14,17H,4,8H2,1-3H3/b6-5+,10-7+/t14-/m1/s1
InChIKeyBCWIOFZBMVMAGS-NAKAFRPHSA-N
XLogP3.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
CID 11831158
(E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one
CID 101057774
3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
CID 85378240
(1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol
CID 59922940
(4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 101129993
3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
CID 71356711
(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 91864729
2-methyl-4-(2-methylbut-1-enyl)-1,3-thiazole
CID 74067620
4-[(3S)-6-iodo-3-methoxy-2-methylhexa-1,5-dienyl]-2-methyl-1,3-thiazole
CID 91359235
(3R)-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-3-triethylsilyloxypent-4-en-1-one;osmium(1+)
CID 173271111
4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen
CID 158873565
4-[(Z)-2-bromoprop-1-enyl]-2-methyl-1,3-thiazole
CID 177461796

Frequently Asked Questions

What is the IUPAC name of (1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one?
The IUPAC name of (1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one (CID 101057780) is (1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one.
What is the SMILES notation for (1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one?
The canonical SMILES for (1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one is CC/C=C/C(=O)C[C@@H](O)/C(C)=C/c1csc(C)n1.
What is the InChIKey of (1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one?
The InChIKey is BCWIOFZBMVMAGS-NAKAFRPHSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-4-5-6-13(16)8-14(17)10(2)7-12-9-18-11(3)15-12/h5-7,9,14,17H,4,8H2,1-3H3/b6-5+,10-7+/t14-/m1/s1.
What are the key properties of (1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one?
(1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one has a molecular weight of 265.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one is sourced from PubChem (CID 101057780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).