(2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium

C16H22NO4SY- — CID 59943982

IUPAC(2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium
SMILESCO/C(=C/[C-]=O)C(C)C(/C=C/c1csc(C(C)OC)n1)OC.[Y]
InChIInChI=1S/C16H22NO4S.Y/c1-11(15(21-5)8-9-18)14(20-4)7-6-13-10-22-16(17-13)12(2)19-3;/h6-8,10-12,14H,1-5H3;/q-1;/b7-6+,15-8+;
InChIKeyDLKXISZGNCAFGD-RWYISRFSSA-N
MW413.33 g/mol
LogP3.15
Rot. Bonds9

About (2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium

(2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium (PubChem CID 59943982) has the molecular formula C16H22NO4SY- and a molecular weight of 413.33 g/mol. Its IUPAC name is (2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium.

Molecular Properties

Compound Name(2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium
PubChem CID59943982
Molecular FormulaC16H22NO4SY-
Molecular Weight413.33 g/mol
Exact Mass413.03
IUPAC Name(2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium
SMILESCO/C(=C/[C-]=O)C(C)C(/C=C/c1csc(C(C)OC)n1)OC.[Y]
InChIInChI=1S/C16H22NO4S.Y/c1-11(15(21-5)8-9-18)14(20-4)7-6-13-10-22-16(17-13)12(2)19-3;/h6-8,10-12,14H,1-5H3;/q-1;/b7-6+,15-8+;
InChIKeyDLKXISZGNCAFGD-RWYISRFSSA-N
XLogP3.15
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one
CID 101061314
(2E,4R,5S,6E)-7-[2-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienamide
CID 23242186
3,5-dimethoxy-4-methyl-7-[2-[2-[4-(3-propan-2-yloxiran-2-yl)but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide
CID 162926102
(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide
CID 162926103
(E,3R,4S)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one
CID 11152306
(E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one
CID 11187226
methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate
CID 10789078
(2E,6E)-3,5-dimethoxy-7-[2-(N-methoxy-C-methylcarbonimidoyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dienal
CID 159585585
2-(1-methoxyethyl)-1,3-thiazole-4-carbaldehyde
CID 79617713
methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate
CID 11039040
methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[(4S)-2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate
CID 10550272
methyl 3,5-dimethoxy-4-methyl-7-[2-(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hepta-2,6-dienoate
CID 85162472

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium?
The IUPAC name of (2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium (CID 59943982) is (2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium.
What is the SMILES notation for (2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium?
The canonical SMILES for (2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium is CO/C(=C/[C-]=O)C(C)C(/C=C/c1csc(C(C)OC)n1)OC.[Y].
What is the InChIKey of (2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium?
The InChIKey is DLKXISZGNCAFGD-RWYISRFSSA-N. The full InChI is InChI=1S/C16H22NO4S.Y/c1-11(15(21-5)8-9-18)14(20-4)7-6-13-10-22-16(17-13)12(2)19-3;/h6-8,10-12,14H,1-5H3;/q-1;/b7-6+,15-8+;.
What are the key properties of (2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium?
(2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium has a molecular weight of 413.33 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium is sourced from PubChem (CID 59943982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).