(6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H16N4O7S — CID 70609097

IUPAC(6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3nc(C)no3)[C@@H]2SC1
InChIInChI=1S/C15H16N4O7S/c1-6-16-10(26-18-6)3-9(21)17-11-13(22)19-12(15(23)24)8(4-25-7(2)20)5-27-14(11)19/h11,14H,3-5H2,1-2H3,(H,17,21)(H,23,24)/t11?,14-/m0/s1
InChIKeyNJRYDXIXTXZHHK-IAXJKZSUSA-N
MW396.38 g/mol
LogP-0.78
Rot. Bonds6

About (6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70609097) has the molecular formula C15H16N4O7S and a molecular weight of 396.38 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70609097
Molecular FormulaC15H16N4O7S
Molecular Weight396.38 g/mol
Exact Mass396.07
IUPAC Name(6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3nc(C)no3)[C@@H]2SC1
InChIInChI=1S/C15H16N4O7S/c1-6-16-10(26-18-6)3-9(21)17-11-13(22)19-12(15(23)24)8(4-25-7(2)20)5-27-14(11)19/h11,14H,3-5H2,1-2H3,(H,17,21)(H,23,24)/t11?,14-/m0/s1
InChIKeyNJRYDXIXTXZHHK-IAXJKZSUSA-N
XLogP-0.78
TPSA151.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-ethyl-1,2,4-oxadiazol-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22808281
sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70608852
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R,7S)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819002
(6S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
(6S)-3-(acetyloxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18650185
(6R)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88702176
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51461577
3-(acetyloxymethyl)-8-oxo-7-[[2-(2H-thiopyran-6-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 143083331
(6R,7R)-3-(acetyloxymethyl)-7-[[2-[(2-amino-1,3-thiazol-4-yl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22804036
3-(acetyloxymethyl)-7-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 4773510

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70609097) is (6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3nc(C)no3)[C@@H]2SC1.
What is the InChIKey of (6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NJRYDXIXTXZHHK-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H16N4O7S/c1-6-16-10(26-18-6)3-9(21)17-11-13(22)19-12(15(23)24)8(4-25-7(2)20)5-27-14(11)19/h11,14H,3-5H2,1-2H3,(H,17,21)(H,23,24)/t11?,14-/m0/s1.
What are the key properties of (6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 396.38 g/mol, XLogP of -0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(acetyloxymethyl)-7-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70609097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).