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

C14H12N2OS2 — CID 8004922

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSC1=Nc2ccccc2CS1)c1ccc[nH]1
InChIInChI=1S/C14H12N2OS2/c17-13(12-6-3-7-15-12)9-19-14-16-11-5-2-1-4-10(11)8-18-14/h1-7,15H,8-9H2
InChIKeyGJWGEXDPBMGWQX-UHFFFAOYSA-N
MW288.40 g/mol
LogP3.87
Rot. Bonds3

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

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 8004922) has the molecular formula C14H12N2OS2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone
PubChem CID8004922
Molecular FormulaC14H12N2OS2
Molecular Weight288.40 g/mol
Exact Mass288.04
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSC1=Nc2ccccc2CS1)c1ccc[nH]1
InChIInChI=1S/C14H12N2OS2/c17-13(12-6-3-7-15-12)9-19-14-16-11-5-2-1-4-10(11)8-18-14/h1-7,15H,8-9H2
InChIKeyGJWGEXDPBMGWQX-UHFFFAOYSA-N
XLogP3.87
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone (CID 8004922) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone is O=C(CSC1=Nc2ccccc2CS1)c1ccc[nH]1.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is GJWGEXDPBMGWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2/c17-13(12-6-3-7-15-12)9-19-14-16-11-5-2-1-4-10(11)8-18-14/h1-7,15H,8-9H2.
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 288.40 g/mol, XLogP of 3.87, 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-pyrrol-2-yl)ethanone is sourced from PubChem (CID 8004922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).