4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium

C13H18I2NOSY- — CID 160666379

IUPAC4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium
SMILESC/[C-]=C\CC(OC)/C(C)=C/c1csc(C)n1.II.[Y]
InChIInChI=1S/C13H18NOS.I2.Y/c1-5-6-7-13(15-4)10(2)8-12-9-16-11(3)14-12;1-2;/h6,8-9,13H,7H2,1-4H3;;/q-1;;/b10-8+;;
InChIKeyZLROBKPTZQZYLZ-PIHABLKOSA-N
MW579.07 g/mol
LogP5.41
Rot. Bonds5

About 4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium

4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium (PubChem CID 160666379) has the molecular formula C13H18I2NOSY- and a molecular weight of 579.07 g/mol. Its IUPAC name is 4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium.

Molecular Properties

Compound Name4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium
PubChem CID160666379
Molecular FormulaC13H18I2NOSY-
Molecular Weight579.07 g/mol
Exact Mass578.83
IUPAC Name4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium
SMILESC/[C-]=C\CC(OC)/C(C)=C/c1csc(C)n1.II.[Y]
InChIInChI=1S/C13H18NOS.I2.Y/c1-5-6-7-13(15-4)10(2)8-12-9-16-11(3)14-12;1-2;/h6,8-9,13H,7H2,1-4H3;;/q-1;;/b10-8+;;
InChIKeyZLROBKPTZQZYLZ-PIHABLKOSA-N
XLogP5.41
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3S)-6-iodo-3-methoxy-2-methylhexa-1,5-dienyl]-2-methyl-1,3-thiazole
CID 91359235
[3-[(E)-2-methoxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]methanol
CID 18739761
triethyl-[(3S)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]oxysilane
CID 90972349
4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen
CID 158873565
(1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol
CID 59922940
(3R)-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)-3-triethylsilyloxypent-4-en-1-one;osmium(1+)
CID 173271111
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate
CID 11266290
ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole
CID 142083736
(E,3S)-3-(2-methoxyethoxymethoxy)-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 11514961
(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)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 6167478

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium?
The IUPAC name of 4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium (CID 160666379) is 4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium.
What is the SMILES notation for 4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium?
The canonical SMILES for 4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium is C/[C-]=C\CC(OC)/C(C)=C/c1csc(C)n1.II.[Y].
What is the InChIKey of 4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium?
The InChIKey is ZLROBKPTZQZYLZ-PIHABLKOSA-N. The full InChI is InChI=1S/C13H18NOS.I2.Y/c1-5-6-7-13(15-4)10(2)8-12-9-16-11(3)14-12;1-2;/h6,8-9,13H,7H2,1-4H3;;/q-1;;/b10-8+;;.
What are the key properties of 4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium?
4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium has a molecular weight of 579.07 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-3-methoxy-2-methylhepta-1,5-dienyl]-2-methyl-1,3-thiazole;molecular iodine;yttrium is sourced from PubChem (CID 160666379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).