1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione

C14H16N2O2S2 — CID 159538292

IUPAC1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione
SMILESCC(=O)CCCCCC(=O)c1csc(-c2cscn2)n1
InChIInChI=1S/C14H16N2O2S2/c1-10(17)5-3-2-4-6-13(18)11-8-20-14(16-11)12-7-19-9-15-12/h7-9H,2-6H2,1H3
InChIKeyYKWJUWWEEWOMRC-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.99
Rot. Bonds8

About 1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione

1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione (PubChem CID 159538292) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione.

Molecular Properties

Compound Name1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione
PubChem CID159538292
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione
SMILESCC(=O)CCCCCC(=O)c1csc(-c2cscn2)n1
InChIInChI=1S/C14H16N2O2S2/c1-10(17)5-3-2-4-6-13(18)11-8-20-14(16-11)12-7-19-9-15-12/h7-9H,2-6H2,1H3
InChIKeyYKWJUWWEEWOMRC-UHFFFAOYSA-N
XLogP3.99
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-5-oxo-5-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pentanamide
CID 90048471
N-hydroxy-7-oxo-7-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]heptanamide
CID 147234087
N-hydroxy-7-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-7-oxoheptanamide
CID 159195962
1-(1,3-Thiazol-4-yl)decan-1-one
CID 80490853
1-(1,3-Thiazol-4-yl)nonan-1-one
CID 80490882
1-(1,3-Thiazol-4-yl)undecan-1-one
CID 80490883
1-(1,3-Thiazol-4-yl)octan-1-one
CID 80490952
2-(2-Methyl-1,3-thiazol-4-yl)-1-(1,3-thiazol-4-yl)ethanone
CID 80491107
1-[2-(1,3-Thiazol-4-yl)-1,3-thiazol-4-yl]ethanone
CID 80492510
1-[2-(1,3-Thiazol-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione
CID 159044963
1-[2-(2-Methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione
CID 159538293
1-[5-(2-Methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]nonane-1,7-dione
CID 160064393

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione?
The IUPAC name of 1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione (CID 159538292) is 1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione.
What is the SMILES notation for 1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione?
The canonical SMILES for 1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione is CC(=O)CCCCCC(=O)c1csc(-c2cscn2)n1.
What is the InChIKey of 1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione?
The InChIKey is YKWJUWWEEWOMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-10(17)5-3-2-4-6-13(18)11-8-20-14(16-11)12-7-19-9-15-12/h7-9H,2-6H2,1H3.
What are the key properties of 1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione?
1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione has a molecular weight of 308.43 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione is sourced from PubChem (CID 159538292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).