ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate

C15H16N4O3S — CID 139086294

IUPACethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CN2C(=O)CSc3ccccc32)nn1
InChIInChI=1S/C15H16N4O3S/c1-2-22-15(21)9-18-7-11(16-17-18)8-19-12-5-3-4-6-13(12)23-10-14(19)20/h3-7H,2,8-10H2,1H3
InChIKeyUYSACVGBAOJQOO-UHFFFAOYSA-N
MW332.39 g/mol
LogP1.48
Rot. Bonds5

About ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate

ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate (PubChem CID 139086294) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate
PubChem CID139086294
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Nameethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CN2C(=O)CSc3ccccc32)nn1
InChIInChI=1S/C15H16N4O3S/c1-2-22-15(21)9-18-7-11(16-17-18)8-19-12-5-3-4-6-13(12)23-10-14(19)20/h3-7H,2,8-10H2,1H3
InChIKeyUYSACVGBAOJQOO-UHFFFAOYSA-N
XLogP1.48
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate (CID 139086294) is ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(CN2C(=O)CSc3ccccc32)nn1.
What is the InChIKey of ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate?
The InChIKey is UYSACVGBAOJQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-2-22-15(21)9-18-7-11(16-17-18)8-19-12-5-3-4-6-13(12)23-10-14(19)20/h3-7H,2,8-10H2,1H3.
What are the key properties of ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate?
ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate has a molecular weight of 332.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate is sourced from PubChem (CID 139086294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).