(E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one

C20H21NO2S — CID 155551937

IUPAC(E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one
SMILESCc1ccc(C(=O)CCC/C=C/c2ccc(C3=NCCO3)cc2)s1
InChIInChI=1S/C20H21NO2S/c1-15-7-12-19(24-15)18(22)6-4-2-3-5-16-8-10-17(11-9-16)20-21-13-14-23-20/h3,5,7-12H,2,4,6,13-14H2,1H3/b5-3+
InChIKeyOTBOCKMGBSRAPS-HWKANZROSA-N
MW339.46 g/mol
LogP4.90
Rot. Bonds7

About (E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one

(E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one (PubChem CID 155551937) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is (E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one.

Molecular Properties

Compound Name(E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one
PubChem CID155551937
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name(E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one
SMILESCc1ccc(C(=O)CCC/C=C/c2ccc(C3=NCCO3)cc2)s1
InChIInChI=1S/C20H21NO2S/c1-15-7-12-19(24-15)18(22)6-4-2-3-5-16-8-10-17(11-9-16)20-21-13-14-23-20/h3,5,7-12H,2,4,6,13-14H2,1H3/b5-3+
InChIKeyOTBOCKMGBSRAPS-HWKANZROSA-N
XLogP4.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.90
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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Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one?
The IUPAC name of (E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one (CID 155551937) is (E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one.
What is the SMILES notation for (E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one?
The canonical SMILES for (E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one is Cc1ccc(C(=O)CCC/C=C/c2ccc(C3=NCCO3)cc2)s1.
What is the InChIKey of (E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one?
The InChIKey is OTBOCKMGBSRAPS-HWKANZROSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-15-7-12-19(24-15)18(22)6-4-2-3-5-16-8-10-17(11-9-16)20-21-13-14-23-20/h3,5,7-12H,2,4,6,13-14H2,1H3/b5-3+.
What are the key properties of (E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one?
(E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one has a molecular weight of 339.46 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1-(5-methylthiophen-2-yl)hex-5-en-1-one is sourced from PubChem (CID 155551937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).