7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one

C19H20N2O2S — CID 56673185

IUPAC7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncc(-c2cscn2)o1
InChIInChI=1S/C19H20N2O2S/c22-17(19-20-12-18(23-19)16-13-24-14-21-16)11-7-2-1-4-8-15-9-5-3-6-10-15/h3,5-6,9-10,12-14H,1-2,4,7-8,11H2
InChIKeyNBEGRTRDFGFEDW-UHFFFAOYSA-N
MW340.45 g/mol
LogP5.17
Rot. Bonds9

About 7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one

7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one (PubChem CID 56673185) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one.

Molecular Properties

Compound Name7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one
PubChem CID56673185
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ncc(-c2cscn2)o1
InChIInChI=1S/C19H20N2O2S/c22-17(19-20-12-18(23-19)16-13-24-14-21-16)11-7-2-1-4-8-15-9-5-3-6-10-15/h3,5-6,9-10,12-14H,1-2,4,7-8,11H2
InChIKeyNBEGRTRDFGFEDW-UHFFFAOYSA-N
XLogP5.17
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one?
The IUPAC name of 7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one (CID 56673185) is 7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one.
What is the SMILES notation for 7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one?
The canonical SMILES for 7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one is O=C(CCCCCCc1ccccc1)c1ncc(-c2cscn2)o1.
What is the InChIKey of 7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one?
The InChIKey is NBEGRTRDFGFEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c22-17(19-20-12-18(23-19)16-13-24-14-21-16)11-7-2-1-4-8-15-9-5-3-6-10-15/h3,5-6,9-10,12-14H,1-2,4,7-8,11H2.
What are the key properties of 7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one?
7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one has a molecular weight of 340.45 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-[5-(1,3-thiazol-4-yl)-1,3-oxazol-2-yl]heptan-1-one is sourced from PubChem (CID 56673185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).