(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one

C19H17NOS2 — CID 7865199

IUPAC(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
SMILESC[C@H](Sc1nc2ccccc2s1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H17NOS2/c1-12(22-19-20-16-7-2-3-8-17(16)23-19)18(21)15-10-9-13-5-4-6-14(13)11-15/h2-3,7-12H,4-6H2,1H3/t12-/m0/s1
InChIKeyFJIRSEDNPRFGRQ-LBPRGKRZSA-N
MW339.49 g/mol
LogP5.15
Rot. Bonds4

About (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one (PubChem CID 7865199) has the molecular formula C19H17NOS2 and a molecular weight of 339.49 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
PubChem CID7865199
Molecular FormulaC19H17NOS2
Molecular Weight339.49 g/mol
Exact Mass339.08
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
SMILESC[C@H](Sc1nc2ccccc2s1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H17NOS2/c1-12(22-19-20-16-7-2-3-8-17(16)23-19)18(21)15-10-9-13-5-4-6-14(13)11-15/h2-3,7-12H,4-6H2,1H3/t12-/m0/s1
InChIKeyFJIRSEDNPRFGRQ-LBPRGKRZSA-N
XLogP5.15
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43412942
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 41095867
1-(2,3-dihydro-1H-inden-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
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2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 42886374
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7857448
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
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(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 95035524
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819296
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2570567
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7490560
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7817674

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one (CID 7865199) is (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one is C[C@H](Sc1nc2ccccc2s1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one?
The InChIKey is FJIRSEDNPRFGRQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17NOS2/c1-12(22-19-20-16-7-2-3-8-17(16)23-19)18(21)15-10-9-13-5-4-6-14(13)11-15/h2-3,7-12H,4-6H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one?
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one has a molecular weight of 339.49 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one is sourced from PubChem (CID 7865199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).