2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

C19H18N2OS2 — CID 42886374

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCC(Sc1nc2ccccc2s1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H18N2OS2/c1-13(23-19-20-15-9-3-5-11-17(15)24-19)18(22)21-12-6-8-14-7-2-4-10-16(14)21/h2-5,7,9-11,13H,6,8,12H2,1H3
InChIKeyMDXBHMOLQHAJBB-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.76
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 42886374) has the molecular formula C19H18N2OS2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID42886374
Molecular FormulaC19H18N2OS2
Molecular Weight354.50 g/mol
Exact Mass354.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCC(Sc1nc2ccccc2s1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H18N2OS2/c1-13(23-19-20-15-9-3-5-11-17(15)24-19)18(22)21-12-6-8-14-7-2-4-10-16(14)21/h2-5,7,9-11,13H,6,8,12H2,1H3
InChIKeyMDXBHMOLQHAJBB-UHFFFAOYSA-N
XLogP4.76
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819296
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 29248826
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 42901832
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 98751980
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 112781150
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 30328237
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819311
[1-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]cyanamide
CID 172760721
ethyl 2-[2-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2491476
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 7865199
(2S)-1-(2,3-dihydroindol-1-yl)-2-quinolin-2-ylsulfanylpropan-1-one
CID 7755063
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 59467896

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 42886374) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is CC(Sc1nc2ccccc2s1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is MDXBHMOLQHAJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS2/c1-13(23-19-20-15-9-3-5-11-17(15)24-19)18(22)21-12-6-8-14-7-2-4-10-16(14)21/h2-5,7,9-11,13H,6,8,12H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 354.50 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 42886374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).