3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one

C18H14N2OS2 — CID 166442263

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one
SMILESCCn1cc(Sc2nc3ccccc3s2)c(=O)c2ccccc21
InChIInChI=1S/C18H14N2OS2/c1-2-20-11-16(17(21)12-7-3-5-9-14(12)20)23-18-19-13-8-4-6-10-15(13)22-18/h3-11H,2H2,1H3
InChIKeyLJQOVXIKFLHOBR-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.78
Rot. Bonds3

About 3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one

3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one (PubChem CID 166442263) has the molecular formula C18H14N2OS2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one
PubChem CID166442263
Molecular FormulaC18H14N2OS2
Molecular Weight338.46 g/mol
Exact Mass338.05
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one
SMILESCCn1cc(Sc2nc3ccccc3s2)c(=O)c2ccccc21
InChIInChI=1S/C18H14N2OS2/c1-2-20-11-16(17(21)12-7-3-5-9-14(12)20)23-18-19-13-8-4-6-10-15(13)22-18/h3-11H,2H2,1H3
InChIKeyLJQOVXIKFLHOBR-UHFFFAOYSA-N
XLogP4.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one (CID 166442263) is 3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one is CCn1cc(Sc2nc3ccccc3s2)c(=O)c2ccccc21.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one?
The InChIKey is LJQOVXIKFLHOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS2/c1-2-20-11-16(17(21)12-7-3-5-9-14(12)20)23-18-19-13-8-4-6-10-15(13)22-18/h3-11H,2H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one?
3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one has a molecular weight of 338.46 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one is sourced from PubChem (CID 166442263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).