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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Related Compounds

2-(1,3-Benzothiazol-2-yl)-1-phenylethan-1-one
CID 2435387
2-[1-(3-Methylbenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430023
2-[1-(3-Fluorobenzoyl)piperidin-4-yl]-1,3-benzothiazole
CID 1430047
2-(Benzothiazol-2-ylsulfanyl)-1-phenyl-ethanone
CID 264060
2-Benzoylbenzothiazole
CID 318178
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methylbenzamide
CID 8085236
2-Methyl-3-(2-oxo-2-phenylethyl)-1,3-benzothiazol-3-ium
CID 12539171
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-N-methylbenzamide
CID 16316743
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-difluoro-N-methylbenzamide
CID 16320216
4-(1,3-Benzothiazol-2-ylsulfanylmethyl)benzamide
CID 17448916
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethylbenzamide
CID 24236869
1-(2-Methyl-6-benzothiazolyl)-3-(N-benzyl-4-piperidinyl)propan-1-one
CID 192441

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).