1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one

C14H14BrNO2S — CID 159309628

IUPAC1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one
SMILESO=C(CCCOc1ccccc1)Cc1ncc(Br)s1
InChIInChI=1S/C14H14BrNO2S/c15-13-10-16-14(19-13)9-11(17)5-4-8-18-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9H2
InChIKeyPUUCTBPEXDNLBJ-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.88
Rot. Bonds7

About 1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one

1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one (PubChem CID 159309628) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one.

Molecular Properties

Compound Name1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one
PubChem CID159309628
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one
SMILESO=C(CCCOc1ccccc1)Cc1ncc(Br)s1
InChIInChI=1S/C14H14BrNO2S/c15-13-10-16-14(19-13)9-11(17)5-4-8-18-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9H2
InChIKeyPUUCTBPEXDNLBJ-UHFFFAOYSA-N
XLogP3.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.88
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 1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one?
The IUPAC name of 1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one (CID 159309628) is 1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one.
What is the SMILES notation for 1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one?
The canonical SMILES for 1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one is O=C(CCCOc1ccccc1)Cc1ncc(Br)s1.
What is the InChIKey of 1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one?
The InChIKey is PUUCTBPEXDNLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c15-13-10-16-14(19-13)9-11(17)5-4-8-18-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9H2.
What are the key properties of 1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one?
1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one has a molecular weight of 340.24 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-thiazol-2-yl)-5-phenoxypentan-2-one is sourced from PubChem (CID 159309628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).