7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one

C16H19NOS — CID 24951160

IUPAC7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nccs1
InChIInChI=1S/C16H19NOS/c18-15(16-17-12-13-19-16)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13H,1-2,4,7-8,11H2
InChIKeyBBVVJTRLCDWSMU-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.52
Rot. Bonds8

About 7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one

7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one (PubChem CID 24951160) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one
PubChem CID24951160
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nccs1
InChIInChI=1S/C16H19NOS/c18-15(16-17-12-13-19-16)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13H,1-2,4,7-8,11H2
InChIKeyBBVVJTRLCDWSMU-UHFFFAOYSA-N
XLogP4.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,3-thiazol-2-yl)heptan-1-one?
The IUPAC name of 7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one (CID 24951160) is 7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one.
What is the SMILES notation for 7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one?
The canonical SMILES for 7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one is O=C(CCCCCCc1ccccc1)c1nccs1.
What is the InChIKey of 7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one?
The InChIKey is BBVVJTRLCDWSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c18-15(16-17-12-13-19-16)11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13H,1-2,4,7-8,11H2.
What are the key properties of 7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one?
7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one has a molecular weight of 273.40 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-(1,3-thiazol-2-yl)heptan-1-one is sourced from PubChem (CID 24951160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).