2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone

C18H14N2OS2 — CID 26550364

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone
SMILESO=C(CSC1=Nc2ccccc2CS1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H14N2OS2/c21-17(14-9-19-16-8-4-2-6-13(14)16)11-23-18-20-15-7-3-1-5-12(15)10-22-18/h1-9,19H,10-11H2
InChIKeyUPLCNFRDDSCFEK-UHFFFAOYSA-N
MW338.46 g/mol
LogP5.02
Rot. Bonds3

About 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone (PubChem CID 26550364) has the molecular formula C18H14N2OS2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone
PubChem CID26550364
Molecular FormulaC18H14N2OS2
Molecular Weight338.46 g/mol
Exact Mass338.05
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone
SMILESO=C(CSC1=Nc2ccccc2CS1)c1c[nH]c2ccccc12
InChIInChI=1S/C18H14N2OS2/c21-17(14-9-19-16-8-4-2-6-13(14)16)11-23-18-20-15-7-3-1-5-12(15)10-22-18/h1-9,19H,10-11H2
InChIKeyUPLCNFRDDSCFEK-UHFFFAOYSA-N
XLogP5.02
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone
CID 7633504
3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile
CID 7634007
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(cyclopropylmethyl)acetamide
CID 47145612
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 17393627
1-(1H-indol-3-yl)-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17454441
4-hydroxy-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 723051
1-(1H-indol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2547336
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1H-indol-3-yl)ethanone
CID 2606708
2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 9403479
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 7633557

Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone (CID 26550364) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone is O=C(CSC1=Nc2ccccc2CS1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone?
The InChIKey is UPLCNFRDDSCFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS2/c21-17(14-9-19-16-8-4-2-6-13(14)16)11-23-18-20-15-7-3-1-5-12(15)10-22-18/h1-9,19H,10-11H2.
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone has a molecular weight of 338.46 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 26550364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).