ethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate

C15H16N4O4S — CID 23326477

IUPACethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)sc2ccc(C3=NNC(=O)NC3C)cc21
InChIInChI=1S/C15H16N4O4S/c1-3-23-12(20)7-19-10-6-9(4-5-11(10)24-15(19)22)13-8(2)16-14(21)18-17-13/h4-6,8H,3,7H2,1-2H3,(H2,16,18,21)
InChIKeyWEEMXWKOXGGYMM-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.03
Rot. Bonds4

About ethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate (PubChem CID 23326477) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate
PubChem CID23326477
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Nameethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)sc2ccc(C3=NNC(=O)NC3C)cc21
InChIInChI=1S/C15H16N4O4S/c1-3-23-12(20)7-19-10-6-9(4-5-11(10)24-15(19)22)13-8(2)16-14(21)18-17-13/h4-6,8H,3,7H2,1-2H3,(H2,16,18,21)
InChIKeyWEEMXWKOXGGYMM-UHFFFAOYSA-N
XLogP1.03
TPSA101.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate (CID 23326477) is ethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1c(=O)sc2ccc(C3=NNC(=O)NC3C)cc21.
What is the InChIKey of ethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate?
The InChIKey is WEEMXWKOXGGYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-3-23-12(20)7-19-10-6-9(4-5-11(10)24-15(19)22)13-8(2)16-14(21)18-17-13/h4-6,8H,3,7H2,1-2H3,(H2,16,18,21).
What are the key properties of ethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate has a molecular weight of 348.38 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-2-oxo-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 23326477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).