1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one

C20H21NO2S — CID 24951161

IUPAC1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncc(-c2ccco2)s1
InChIInChI=1S/C20H21NO2S/c22-17(20-21-15-19(24-20)18-13-8-14-23-18)12-7-2-1-4-9-16-10-5-3-6-11-16/h3,5-6,8,10-11,13-15H,1-2,4,7,9,12H2
InChIKeyTXWHXGQHLIUNEW-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.78
Rot. Bonds9

About 1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one

1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one (PubChem CID 24951161) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one
PubChem CID24951161
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncc(-c2ccco2)s1
InChIInChI=1S/C20H21NO2S/c22-17(20-21-15-19(24-20)18-13-8-14-23-18)12-7-2-1-4-9-16-10-5-3-6-11-16/h3,5-6,8,10-11,13-15H,1-2,4,7,9,12H2
InChIKeyTXWHXGQHLIUNEW-UHFFFAOYSA-N
XLogP5.78
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S,6R)-2-(4-Fluoro-3-((5-(furan-2-yl)thiazol-2-yl)methyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 53318727
(2S,3R,4R,5S,6R)-2-(3-((5-(Furan-2-yl)thiazol-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 53321355
(2S,3R,4R,5S,6R)-2-(3-((5-(Furan-2-yl)thiazol-2-yl)methyl)phenyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 53322676
Ethyl 2-[2-[2-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetate
CID 57728522
2-[2-[2-[2-Methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]ethyl]-1,3-thiazol-5-yl]acetaldehyde
CID 89173495
(4-Methoxyphenyl)-(5-phenyl-1,3-thiazol-2-yl)methanone
CID 85655060
1-(4-fluorophenyl)-N-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53272184
2-(4-fluorophenyl)-N-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272185
2-Thiazolemethanamine, N-[2-(2-fluorophenyl)ethyl]-5-(2-furanyl)-
CID 53272205
1-(2-fluorophenyl)-N-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53272218
2-(3-fluorophenyl)-N-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272219
N-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 53272764

Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one?
The IUPAC name of 1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one (CID 24951161) is 1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one.
What is the SMILES notation for 1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one?
The canonical SMILES for 1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one is O=C(CCCCCCc1ccccc1)c1ncc(-c2ccco2)s1.
What is the InChIKey of 1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one?
The InChIKey is TXWHXGQHLIUNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c22-17(20-21-15-19(24-20)18-13-8-14-23-18)12-7-2-1-4-9-16-10-5-3-6-11-16/h3,5-6,8,10-11,13-15H,1-2,4,7,9,12H2.
What are the key properties of 1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one?
1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one has a molecular weight of 339.46 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(furan-2-yl)-1,3-thiazol-2-yl]-7-phenylheptan-1-one is sourced from PubChem (CID 24951161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).