methyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate

C13H15NO3S2 — CID 102484809

IUPACmethyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate
SMILESCOC(=O)CC1SC(SCCO)=Nc2ccccc21
InChIInChI=1S/C13H15NO3S2/c1-17-12(16)8-11-9-4-2-3-5-10(9)14-13(19-11)18-7-6-15/h2-5,11,15H,6-8H2,1H3
InChIKeySIFFSCNIUXAFMQ-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.75
Rot. Bonds4

About methyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate

methyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate (PubChem CID 102484809) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate
PubChem CID102484809
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Namemethyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate
SMILESCOC(=O)CC1SC(SCCO)=Nc2ccccc21
InChIInChI=1S/C13H15NO3S2/c1-17-12(16)8-11-9-4-2-3-5-10(9)14-13(19-11)18-7-6-15/h2-5,11,15H,6-8H2,1H3
InChIKeySIFFSCNIUXAFMQ-UHFFFAOYSA-N
XLogP2.75
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(1,1,2,2,3,3,3-heptafluoropropyl)-4H-3,1-benzothiazin-4-yl]acetate
CID 102037575
Methyl 3-(2-isocyanatophenyl)propanoate
CID 22077930
3-(2-Isothiocyanatophenyl)propanoic acid
CID 88071778
Ethyl 3-(2-isocyanatophenyl)propanoate
CID 88404795
ethyl 2-(2-tert-butyl-4H-3,1-benzothiazin-4-yl)acetate
CID 25193211
butyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetate
CID 52491984
ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate
CID 55424885
methyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate
CID 60268590
butyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate
CID 60344881
propyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate
CID 60344882
methyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)hexanoate
CID 60344883
ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)propanoate
CID 60600302

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate?
The IUPAC name of methyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate (CID 102484809) is methyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate is COC(=O)CC1SC(SCCO)=Nc2ccccc21.
What is the InChIKey of methyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate?
The InChIKey is SIFFSCNIUXAFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-17-12(16)8-11-9-4-2-3-5-10(9)14-13(19-11)18-7-6-15/h2-5,11,15H,6-8H2,1H3.
What are the key properties of methyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate?
methyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate has a molecular weight of 297.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-hydroxyethylsulfanyl)-4H-3,1-benzothiazin-4-yl]acetate is sourced from PubChem (CID 102484809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).