2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone

C19H16N2OS2 — CID 1417135

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone
SMILESCc1c(C)n(C(=O)CSc2nc3ccccc3s2)c2ccccc12
InChIInChI=1S/C19H16N2OS2/c1-12-13(2)21(16-9-5-3-7-14(12)16)18(22)11-23-19-20-15-8-4-6-10-17(15)24-19/h3-10H,11H2,1-2H3
InChIKeyWWJCFQXNJMCYHJ-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.30
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone (PubChem CID 1417135) has the molecular formula C19H16N2OS2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone
PubChem CID1417135
Molecular FormulaC19H16N2OS2
Molecular Weight352.48 g/mol
Exact Mass352.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone
SMILESCc1c(C)n(C(=O)CSc2nc3ccccc3s2)c2ccccc12
InChIInChI=1S/C19H16N2OS2/c1-12-13(2)21(16-9-5-3-7-14(12)16)18(22)11-23-19-20-15-8-4-6-10-17(15)24-19/h3-10H,11H2,1-2H3
InChIKeyWWJCFQXNJMCYHJ-UHFFFAOYSA-N
XLogP5.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone (CID 1417135) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone is Cc1c(C)n(C(=O)CSc2nc3ccccc3s2)c2ccccc12.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone?
The InChIKey is WWJCFQXNJMCYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS2/c1-12-13(2)21(16-9-5-3-7-14(12)16)18(22)11-23-19-20-15-8-4-6-10-17(15)24-19/h3-10H,11H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone has a molecular weight of 352.48 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dimethylindol-1-yl)ethanone is sourced from PubChem (CID 1417135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).