2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one

C18H16N2OS2 — CID 4819296

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESCC(Sc1nc2ccccc2s1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H16N2OS2/c1-12(22-18-19-14-7-3-5-9-16(14)23-18)17(21)20-11-10-13-6-2-4-8-15(13)20/h2-9,12H,10-11H2,1H3
InChIKeyNUSDFPBLCXDVSH-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.37
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 4819296) has the molecular formula C18H16N2OS2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
PubChem CID4819296
Molecular FormulaC18H16N2OS2
Molecular Weight340.47 g/mol
Exact Mass340.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESCC(Sc1nc2ccccc2s1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H16N2OS2/c1-12(22-18-19-14-7-3-5-9-16(14)23-18)17(21)20-11-10-13-6-2-4-8-15(13)20/h2-9,12H,10-11H2,1H3
InChIKeyNUSDFPBLCXDVSH-UHFFFAOYSA-N
XLogP4.37
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 42886374
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819311
(2S)-1-(2,3-dihydroindol-1-yl)-2-quinolin-2-ylsulfanylpropan-1-one
CID 7755063
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 98751980
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7415781
(2S)-1-(2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 2661767
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 30328237
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9206680
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 29248826
(2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 7246575
1-(2,3-dihydroindol-1-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 51210004
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754274

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one (CID 4819296) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one is CC(Sc1nc2ccccc2s1)C(=O)N1CCc2ccccc21.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is NUSDFPBLCXDVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS2/c1-12(22-18-19-14-7-3-5-9-16(14)23-18)17(21)20-11-10-13-6-2-4-8-15(13)20/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 340.47 g/mol, XLogP of 4.37, 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-(2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 4819296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).