[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate

C13H16INO2S — CID 10959783

IUPAC[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate
SMILESCC(=O)O[C@@H](C/C=C\I)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C13H16INO2S/c1-9(7-12-8-18-10(2)15-12)13(5-4-6-14)17-11(3)16/h4,6-8,13H,5H2,1-3H3/b6-4-,9-7+/t13-/m0/s1
InChIKeyMNJCONLUQAFTLK-ZSDISPMSSA-N
MW377.25 g/mol
LogP4.13
Rot. Bonds5

About [(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate

[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate (PubChem CID 10959783) has the molecular formula C13H16INO2S and a molecular weight of 377.25 g/mol. Its IUPAC name is [(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate
PubChem CID10959783
Molecular FormulaC13H16INO2S
Molecular Weight377.25 g/mol
Exact Mass376.99
IUPAC Name[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate
SMILESCC(=O)O[C@@H](C/C=C\I)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C13H16INO2S/c1-9(7-12-8-18-10(2)15-12)13(5-4-6-14)17-11(3)16/h4,6-8,13H,5H2,1-3H3/b6-4-,9-7+/t13-/m0/s1
InChIKeyMNJCONLUQAFTLK-ZSDISPMSSA-N
XLogP4.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate?
The IUPAC name of [(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate (CID 10959783) is [(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate.
What is the SMILES notation for [(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate?
The canonical SMILES for [(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate is CC(=O)O[C@@H](C/C=C\I)/C(C)=C/c1csc(C)n1.
What is the InChIKey of [(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate?
The InChIKey is MNJCONLUQAFTLK-ZSDISPMSSA-N. The full InChI is InChI=1S/C13H16INO2S/c1-9(7-12-8-18-10(2)15-12)13(5-4-6-14)17-11(3)16/h4,6-8,13H,5H2,1-3H3/b6-4-,9-7+/t13-/m0/s1.
What are the key properties of [(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate?
[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate has a molecular weight of 377.25 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate is sourced from PubChem (CID 10959783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).