ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate

C13H15NO2S2 — CID 60600302

IUPACethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate
SMILESCCOC(=O)C(C)SC1=Nc2ccccc2CS1
InChIInChI=1S/C13H15NO2S2/c1-3-16-12(15)9(2)18-13-14-11-7-5-4-6-10(11)8-17-13/h4-7,9H,3,8H2,1-2H3
InChIKeyAKNNHDKDUWMKCH-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.61
Rot. Bonds3

About ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate

ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate (PubChem CID 60600302) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate
PubChem CID60600302
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Nameethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate
SMILESCCOC(=O)C(C)SC1=Nc2ccccc2CS1
InChIInChI=1S/C13H15NO2S2/c1-3-16-12(15)9(2)18-13-14-11-7-5-4-6-10(11)8-17-13/h4-7,9H,3,8H2,1-2H3
InChIKeyAKNNHDKDUWMKCH-UHFFFAOYSA-N
XLogP3.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate?
The IUPAC name of ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate (CID 60600302) is ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate is CCOC(=O)C(C)SC1=Nc2ccccc2CS1.
What is the InChIKey of ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate?
The InChIKey is AKNNHDKDUWMKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-3-16-12(15)9(2)18-13-14-11-7-5-4-6-10(11)8-17-13/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate?
ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate has a molecular weight of 281.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate is sourced from PubChem (CID 60600302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).