methyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate

C13H13N3O4S — CID 6462123

IUPACmethyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(C)o2)c1
InChIInChI=1S/C13H13N3O4S/c1-8-15-16-13(20-8)21-7-11(17)14-10-5-3-4-9(6-10)12(18)19-2/h3-6H,7H2,1-2H3,(H,14,17)
InChIKeyIYMULNSOGQUYOT-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.90
Rot. Bonds5

About methyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate

methyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 6462123) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID6462123
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Namemethyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(C)o2)c1
InChIInChI=1S/C13H13N3O4S/c1-8-15-16-13(20-8)21-7-11(17)14-10-5-3-4-9(6-10)12(18)19-2/h3-6H,7H2,1-2H3,(H,14,17)
InChIKeyIYMULNSOGQUYOT-UHFFFAOYSA-N
XLogP1.90
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 6462123) is methyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nnc(C)o2)c1.
What is the InChIKey of methyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is IYMULNSOGQUYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-8-15-16-13(20-8)21-7-11(17)14-10-5-3-4-9(6-10)12(18)19-2/h3-6H,7H2,1-2H3,(H,14,17).
What are the key properties of methyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 307.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 6462123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).