methyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate

C15H13N5O4S2 — CID 24892565

IUPACmethyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1
InChIInChI=1S/C15H13N5O4S2/c1-8-12(22)20-14(18-17-8)26-15(19-20)25-7-11(21)16-10-5-3-9(4-6-10)13(23)24-2/h3-6H,7H2,1-2H3,(H,16,21)
InChIKeyMEPAAWQSYJNZRJ-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.37
Rot. Bonds5

About methyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 24892565) has the molecular formula C15H13N5O4S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID24892565
Molecular FormulaC15H13N5O4S2
Molecular Weight391.43 g/mol
Exact Mass391.04
IUPAC Namemethyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1
InChIInChI=1S/C15H13N5O4S2/c1-8-12(22)20-14(18-17-8)26-15(19-20)25-7-11(21)16-10-5-3-9(4-6-10)13(23)24-2/h3-6H,7H2,1-2H3,(H,16,21)
InChIKeyMEPAAWQSYJNZRJ-UHFFFAOYSA-N
XLogP1.37
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate (CID 24892565) is methyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1.
What is the InChIKey of methyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is MEPAAWQSYJNZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4S2/c1-8-12(22)20-14(18-17-8)26-15(19-20)25-7-11(21)16-10-5-3-9(4-6-10)13(23)24-2/h3-6H,7H2,1-2H3,(H,16,21).
What are the key properties of methyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 391.43 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 24892565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).