8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one

C15H14FN3OS — CID 72890852

IUPAC8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one
SMILESO=c1cc(CNCCc2nccs2)[nH]c2c(F)cccc12
InChIInChI=1S/C15H14FN3OS/c16-12-3-1-2-11-13(20)8-10(19-15(11)12)9-17-5-4-14-18-6-7-21-14/h1-3,6-8,17H,4-5,9H2,(H,19,20)
InChIKeyVUSWDIUBHOAYTF-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.46
Rot. Bonds5

About 8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one

8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one (PubChem CID 72890852) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is 8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one
PubChem CID72890852
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one
SMILESO=c1cc(CNCCc2nccs2)[nH]c2c(F)cccc12
InChIInChI=1S/C15H14FN3OS/c16-12-3-1-2-11-13(20)8-10(19-15(11)12)9-17-5-4-14-18-6-7-21-14/h1-3,6-8,17H,4-5,9H2,(H,19,20)
InChIKeyVUSWDIUBHOAYTF-UHFFFAOYSA-N
XLogP2.46
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
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 8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one?
The IUPAC name of 8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one (CID 72890852) is 8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one?
The canonical SMILES for 8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one is O=c1cc(CNCCc2nccs2)[nH]c2c(F)cccc12.
What is the InChIKey of 8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one?
The InChIKey is VUSWDIUBHOAYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c16-12-3-1-2-11-13(20)8-10(19-15(11)12)9-17-5-4-14-18-6-7-21-14/h1-3,6-8,17H,4-5,9H2,(H,19,20).
What are the key properties of 8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one?
8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one has a molecular weight of 303.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 72890852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).