(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

C17H13N5O5S — CID 24522576

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
SMILESO=C(CCn1nc(-c2cccs2)oc1=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H13N5O5S/c23-14(7-8-21-17(25)27-15(19-21)13-6-3-9-28-13)26-10-22-16(24)11-4-1-2-5-12(11)18-20-22/h1-6,9H,7-8,10H2
InChIKeyITAZMXPJFHYTMT-UHFFFAOYSA-N
MW399.39 g/mol
LogP1.26
Rot. Bonds6

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (PubChem CID 24522576) has the molecular formula C17H13N5O5S and a molecular weight of 399.39 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
PubChem CID24522576
Molecular FormulaC17H13N5O5S
Molecular Weight399.39 g/mol
Exact Mass399.06
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
SMILESO=C(CCn1nc(-c2cccs2)oc1=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H13N5O5S/c23-14(7-8-21-17(25)27-15(19-21)13-6-3-9-28-13)26-10-22-16(24)11-4-1-2-5-12(11)18-20-22/h1-6,9H,7-8,10H2
InChIKeyITAZMXPJFHYTMT-UHFFFAOYSA-N
XLogP1.26
TPSA122.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.39
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanamide
CID 134025163
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CID 46639960
[2-(N-ethylanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46640401
(2-ethoxyphenyl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46639971
[2-(2-bromoanilino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46640258
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46639992
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46675949
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 42920931
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 36989883
[4-(4-fluorobenzoyl)phenyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (CID 24522576) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is O=C(CCn1nc(-c2cccs2)oc1=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The InChIKey is ITAZMXPJFHYTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5S/c23-14(7-8-21-17(25)27-15(19-21)13-6-3-9-28-13)26-10-22-16(24)11-4-1-2-5-12(11)18-20-22/h1-6,9H,7-8,10H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate has a molecular weight of 399.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is sourced from PubChem (CID 24522576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).