ethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate

C13H15NO2S2 — CID 4574451

IUPACethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate
SMILESCCOC(=O)CC1Sc2ccccc2N=C1SC
InChIInChI=1S/C13H15NO2S2/c1-3-16-12(15)8-11-13(17-2)14-9-6-4-5-7-10(9)18-11/h4-7,11H,3,8H2,1-2H3
InChIKeyMLHVYCNKZSNKCQ-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.51
Rot. Bonds3

About ethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate

ethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate (PubChem CID 4574451) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate
PubChem CID4574451
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Nameethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate
SMILESCCOC(=O)CC1Sc2ccccc2N=C1SC
InChIInChI=1S/C13H15NO2S2/c1-3-16-12(15)8-11-13(17-2)14-9-6-4-5-7-10(9)18-11/h4-7,11H,3,8H2,1-2H3
InChIKeyMLHVYCNKZSNKCQ-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of ethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate (CID 4574451) is ethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for ethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate is CCOC(=O)CC1Sc2ccccc2N=C1SC.
What is the InChIKey of ethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is MLHVYCNKZSNKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-3-16-12(15)8-11-13(17-2)14-9-6-4-5-7-10(9)18-11/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate?
ethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 281.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylsulfanyl-2H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 4574451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).