1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone

C21H16N2O3S — CID 155355496

IUPAC1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone
SMILESCC(=O)c1cc(C(C)=O)c2cc(OCc3nc4ccccc4s3)ccc2n1
InChIInChI=1S/C21H16N2O3S/c1-12(24)15-10-19(13(2)25)22-17-8-7-14(9-16(15)17)26-11-21-23-18-5-3-4-6-20(18)27-21/h3-10H,11H2,1-2H3
InChIKeyZKKLIYHQBCBYSY-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.83
Rot. Bonds5

About 1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone

1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone (PubChem CID 155355496) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone
PubChem CID155355496
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone
SMILESCC(=O)c1cc(C(C)=O)c2cc(OCc3nc4ccccc4s3)ccc2n1
InChIInChI=1S/C21H16N2O3S/c1-12(24)15-10-19(13(2)25)22-17-8-7-14(9-16(15)17)26-11-21-23-18-5-3-4-6-20(18)27-21/h3-10H,11H2,1-2H3
InChIKeyZKKLIYHQBCBYSY-UHFFFAOYSA-N
XLogP4.83
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1,3-benzothiazol-2-ylmethoxy)-4-bromophenyl]ethanone
CID 103750338
[6-(1,3-benzothiazol-2-ylmethoxy)-2-[4-(2,2-difluoropropyl)piperazine-1-carbonyl]quinolin-4-yl]-piperidin-1-ylmethanone
CID 167565090
propan-2-yl 2-acetamido-5-(1,3-benzothiazol-2-ylmethoxy)benzoate
CID 18932317
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-ethylphenyl]acetamide
CID 18932135
[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 164830110
[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-imidazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 155343644
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
2-[(3-iodophenoxy)methyl]-1,3-benzothiazole
CID 113218110
4-(1,3-benzothiazol-2-ylmethoxy)-6-fluoroquinoline-2-carboxylic acid
CID 11233526
2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid
CID 18956577

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone?
The IUPAC name of 1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone (CID 155355496) is 1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone.
What is the SMILES notation for 1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone?
The canonical SMILES for 1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone is CC(=O)c1cc(C(C)=O)c2cc(OCc3nc4ccccc4s3)ccc2n1.
What is the InChIKey of 1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone?
The InChIKey is ZKKLIYHQBCBYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-12(24)15-10-19(13(2)25)22-17-8-7-14(9-16(15)17)26-11-21-23-18-5-3-4-6-20(18)27-21/h3-10H,11H2,1-2H3.
What are the key properties of 1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone?
1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone has a molecular weight of 376.44 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone is sourced from PubChem (CID 155355496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).