2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C19H22N2O2S2 — CID 8004917

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSC2=Nc3ccccc3CS2)c1C
InChIInChI=1S/C19H22N2O2S2/c1-13-10-16(14(2)21(13)8-9-23-3)18(22)12-25-19-20-17-7-5-4-6-15(17)11-24-19/h4-7,10H,8-9,11-12H2,1-3H3
InChIKeyXJKLJMRXOMHMTH-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.60
Rot. Bonds6

About 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 8004917) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID8004917
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSC2=Nc3ccccc3CS2)c1C
InChIInChI=1S/C19H22N2O2S2/c1-13-10-16(14(2)21(13)8-9-23-3)18(22)12-25-19-20-17-7-5-4-6-15(17)11-24-19/h4-7,10H,8-9,11-12H2,1-3H3
InChIKeyXJKLJMRXOMHMTH-UHFFFAOYSA-N
XLogP4.60
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 8004917) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is COCCn1c(C)cc(C(=O)CSC2=Nc3ccccc3CS2)c1C.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is XJKLJMRXOMHMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-13-10-16(14(2)21(13)8-9-23-3)18(22)12-25-19-20-17-7-5-4-6-15(17)11-24-19/h4-7,10H,8-9,11-12H2,1-3H3.
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 374.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 8004917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).