ethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate

C15H14N4O4S — CID 2954695

IUPACethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIInChI=1S/C15H14N4O4S/c1-2-23-14(22)9-3-5-10(6-4-9)18-12(20)7-11-13(21)19-15(24-11)16-8-17-19/h3-6,8,11H,2,7H2,1H3,(H,18,20)
InChIKeyWRZAQHCKPITACT-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.60
Rot. Bonds5

About ethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate

ethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate (PubChem CID 2954695) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is ethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate
PubChem CID2954695
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Nameethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIInChI=1S/C15H14N4O4S/c1-2-23-14(22)9-3-5-10(6-4-9)18-12(20)7-11-13(21)19-15(24-11)16-8-17-19/h3-6,8,11H,2,7H2,1H3,(H,18,20)
InChIKeyWRZAQHCKPITACT-UHFFFAOYSA-N
XLogP1.60
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate (CID 2954695) is ethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate?
The InChIKey is WRZAQHCKPITACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-2-23-14(22)9-3-5-10(6-4-9)18-12(20)7-11-13(21)19-15(24-11)16-8-17-19/h3-6,8,11H,2,7H2,1H3,(H,18,20).
What are the key properties of ethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate has a molecular weight of 346.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)acetyl]amino]benzoate is sourced from PubChem (CID 2954695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).