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

C15H18N2O2S2 — CID 159044963

IUPAC1-[2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione
SMILESCCC(=O)CCCCCC(=O)c1csc(-c2nccs2)n1
InChIInChI=1S/C15H18N2O2S2/c1-2-11(18)6-4-3-5-7-13(19)12-10-21-15(17-12)14-16-8-9-20-14/h8-10H,2-7H2,1H3
InChIKeyGPLPCJQLGBWQMP-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.38
Rot. Bonds9

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

1-[2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione (PubChem CID 159044963) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione.

Molecular Properties

Compound Name1-[2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione
PubChem CID159044963
Molecular FormulaC15H18N2O2S2
Molecular Weight322.45 g/mol
Exact Mass322.08
IUPAC Name1-[2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione
SMILESCCC(=O)CCCCCC(=O)c1csc(-c2nccs2)n1
InChIInChI=1S/C15H18N2O2S2/c1-2-11(18)6-4-3-5-7-13(19)12-10-21-15(17-12)14-16-8-9-20-14/h8-10H,2-7H2,1H3
InChIKeyGPLPCJQLGBWQMP-UHFFFAOYSA-N
XLogP4.38
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.38
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

1-[5-Ethyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8,8,8-trifluorooctane-1,7-dione
CID 148897614
1-[5-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]propan-1-one
CID 53257654
1-[5-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one
CID 149555393
1-[5-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione
CID 157156570
1-[5-Ethenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione
CID 157800127
1-[5-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione
CID 158028932
8-Hydroxy-1-[2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]octane-1,7-dione
CID 158905232
1-(2-Methyl-1,3-thiazol-4-yl)-3-(1,3-thiazol-2-yl)propan-2-one
CID 79824112
2-(1,3-Thiazol-2-yl)-1-(1,3-thiazol-4-yl)ethanone
CID 80491072
1-[2-(1,3-Thiazol-2-yl)-1,3-thiazol-4-yl]ethanone
CID 104078182
1-(2-Methyl-1,3-thiazol-4-yl)-2-(1,3-thiazol-2-yl)ethanone
CID 105118054
1-(2-Methyl-1,3-thiazol-4-yl)-2-(1,3-thiazol-5-yl)ethanone
CID 105126243

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione?
The IUPAC name of 1-[2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione (CID 159044963) is 1-[2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione.
What is the SMILES notation for 1-[2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione?
The canonical SMILES for 1-[2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione is CCC(=O)CCCCCC(=O)c1csc(-c2nccs2)n1.
What is the InChIKey of 1-[2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione?
The InChIKey is GPLPCJQLGBWQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-2-11(18)6-4-3-5-7-13(19)12-10-21-15(17-12)14-16-8-9-20-14/h8-10H,2-7H2,1H3.
What are the key properties of 1-[2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione?
1-[2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione has a molecular weight of 322.45 g/mol, XLogP of 4.38, 9 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-2-yl)-1,3-thiazol-4-yl]nonane-1,7-dione is sourced from PubChem (CID 159044963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).