1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

C19H16N4OS2 — CID 2931007

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C19H16N4OS2/c1-12-10-13-6-2-3-7-14(13)22(12)17(24)11-25-18-20-21-19-23(18)15-8-4-5-9-16(15)26-19/h2-9,12H,10-11H2,1H3
InChIKeyPXRWSHAFLQLKGH-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.01
Rot. Bonds3

About 1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone

1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (PubChem CID 2931007) has the molecular formula C19H16N4OS2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
PubChem CID2931007
Molecular FormulaC19H16N4OS2
Molecular Weight380.50 g/mol
Exact Mass380.08
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1nnc2sc3ccccc3n12
InChIInChI=1S/C19H16N4OS2/c1-12-10-13-6-2-3-7-14(13)22(12)17(24)11-25-18-20-21-19-23(18)15-8-4-5-9-16(15)26-19/h2-9,12H,10-11H2,1H3
InChIKeyPXRWSHAFLQLKGH-UHFFFAOYSA-N
XLogP4.01
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone (CID 2931007) is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is CC1Cc2ccccc2N1C(=O)CSc1nnc2sc3ccccc3n12.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
The InChIKey is PXRWSHAFLQLKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS2/c1-12-10-13-6-2-3-7-14(13)22(12)17(24)11-25-18-20-21-19-23(18)15-8-4-5-9-16(15)26-19/h2-9,12H,10-11H2,1H3.
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone?
1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone has a molecular weight of 380.50 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone is sourced from PubChem (CID 2931007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).