[3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol

C14H21NO3S — CID 18739761

IUPAC[3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol
SMILESCOC(CC1OC1(C)CO)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C14H21NO3S/c1-9(5-11-7-19-10(2)15-11)12(17-4)6-13-14(3,8-16)18-13/h5,7,12-13,16H,6,8H2,1-4H3/b9-5+
InChIKeyDAJIAQOITHFLNC-WEVVVXLNSA-N
MW283.39 g/mol
LogP2.41
Rot. Bonds6

About [3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol

[3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol (PubChem CID 18739761) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is [3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol
PubChem CID18739761
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name[3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol
SMILESCOC(CC1OC1(C)CO)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C14H21NO3S/c1-9(5-11-7-19-10(2)15-11)12(17-4)6-13-14(3,8-16)18-13/h5,7,12-13,16H,6,8H2,1-4H3/b9-5+
InChIKeyDAJIAQOITHFLNC-WEVVVXLNSA-N
XLogP2.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-[(2R,3S)-3-[(E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal
CID 135710922
4-[(3S)-6-iodo-3-methoxy-2-methylhexa-1,5-dienyl]-2-methyl-1,3-thiazole
CID 91359235
4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium
CID 160666379
(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 6167478
(2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal
CID 90705568
(E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 68953491
(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
(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
(E,3S)-3-(2-methoxyethoxymethoxy)-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 11514961
(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
CID 11831158
tert-butyl-[(1E,3S,5Z,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl]oxy-dimethylsilane
CID 11225652
(5R)-5-[(E,1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enyl]-5-methyloxolan-2-one
CID 11101984

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol?
The IUPAC name of [3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol (CID 18739761) is [3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol.
What is the SMILES notation for [3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol?
The canonical SMILES for [3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol is COC(CC1OC1(C)CO)/C(C)=C/c1csc(C)n1.
What is the InChIKey of [3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol?
The InChIKey is DAJIAQOITHFLNC-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(5-11-7-19-10(2)15-11)12(17-4)6-13-14(3,8-16)18-13/h5,7,12-13,16H,6,8H2,1-4H3/b9-5+.
What are the key properties of [3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol?
[3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol has a molecular weight of 283.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol is sourced from PubChem (CID 18739761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).