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

C15H18N2O2S2 — CID 159538293

IUPAC1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione
SMILESCC(=O)CCCCCC(=O)c1csc(-c2csc(C)n2)n1
InChIInChI=1S/C15H18N2O2S2/c1-10(18)6-4-3-5-7-14(19)12-8-21-15(17-12)13-9-20-11(2)16-13/h8-9H,3-7H2,1-2H3
InChIKeyXWVBQBODVGASGN-UHFFFAOYSA-N
MW322.46 g/mol
LogP4.30
Rot. Bonds8

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

1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione (PubChem CID 159538293) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione.

Molecular Properties

Compound Name1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione
PubChem CID159538293
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione
SMILESCC(=O)CCCCCC(=O)c1csc(-c2csc(C)n2)n1
InChIInChI=1S/C15H18N2O2S2/c1-10(18)6-4-3-5-7-14(19)12-8-21-15(17-12)13-9-20-11(2)16-13/h8-9H,3-7H2,1-2H3
InChIKeyXWVBQBODVGASGN-UHFFFAOYSA-N
XLogP4.30
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione with MolForge

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Related Compounds

4-Acetyl-2-(2-methylthiazol-4-yl)thiazole
CID 2744842
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-(2-Methyl-1,3-thiazol-4-yl)decan-1-one
CID 105086405
1-(2-Methyl-1,3-thiazol-4-yl)octan-1-one
CID 105086531
1-(2-Methyl-1,3-thiazol-4-yl)heptan-1-one
CID 105086853
1-(2-Methyl-1,3-thiazol-4-yl)nonan-1-one
CID 105087294
1-(2-Methyl-1,3-thiazol-4-yl)undecan-1-one
CID 105091546
1-(2-Methyl-1,3-thiazol-4-yl)tridecan-1-one
CID 105091859
(2-Methyl-1,3-thiazol-4-yl)-(thiolan-2-yl)methanone
CID 108042230
1-(2-Methyl-1,3-thiazol-4-yl)decane-1,3-dione
CID 113486983
1-[2-(2-Tert-butyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]ethanone
CID 116085238

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione?
The IUPAC name of 1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione (CID 159538293) is 1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione.
What is the SMILES notation for 1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione?
The canonical SMILES for 1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione is CC(=O)CCCCCC(=O)c1csc(-c2csc(C)n2)n1.
What is the InChIKey of 1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione?
The InChIKey is XWVBQBODVGASGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-10(18)6-4-3-5-7-14(19)12-8-21-15(17-12)13-9-20-11(2)16-13/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione?
1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione has a molecular weight of 322.46 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]octane-1,7-dione is sourced from PubChem (CID 159538293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).