(6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C9H9N5O3S — CID 68864745

IUPAC(6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(c3cn[nH]n3)CS[C@H]12
InChIInChI=1S/C9H9N5O3S/c10-5-7(15)14-6(9(16)17)3(2-18-8(5)14)4-1-11-13-12-4/h1,5,8H,2,10H2,(H,16,17)(H,11,12,13)/t5?,8-/m1/s1
InChIKeyAKLDJSFBPYGJIZ-XCGJVMPOSA-N
MW267.27 g/mol
LogP-1.16
Rot. Bonds2

About (6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 68864745) has the molecular formula C9H9N5O3S and a molecular weight of 267.27 g/mol. Its IUPAC name is (6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID68864745
Molecular FormulaC9H9N5O3S
Molecular Weight267.27 g/mol
Exact Mass267.04
IUPAC Name(6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)=C(c3cn[nH]n3)CS[C@H]12
InChIInChI=1S/C9H9N5O3S/c10-5-7(15)14-6(9(16)17)3(2-18-8(5)14)4-1-11-13-12-4/h1,5,8H,2,10H2,(H,16,17)(H,11,12,13)/t5?,8-/m1/s1
InChIKeyAKLDJSFBPYGJIZ-XCGJVMPOSA-N
XLogP-1.16
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7R)-7-amino-8-oxo-3-thiophen-3-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57239500
(6S,7R)-7-amino-8-oxo-3-thiophen-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56978089
(6R,7R)-7-amino-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70356598
(6R,7R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6998927
(6S,7R)-7-amino-8-oxo-3-(1H-pyrazol-4-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22888005
7-amino-8-oxo-3-(5H-1,2,4-thiadiazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21299198
(6R,7R)-7-amino-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163965200
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
(6S)-7-amino-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70390683
(6R,7R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10882089
(6S,7R)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22884884
(6S)-7-amino-3-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822964

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 68864745) is (6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1C(=O)N2C(C(=O)O)=C(c3cn[nH]n3)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is AKLDJSFBPYGJIZ-XCGJVMPOSA-N. The full InChI is InChI=1S/C9H9N5O3S/c10-5-7(15)14-6(9(16)17)3(2-18-8(5)14)4-1-11-13-12-4/h1,5,8H,2,10H2,(H,16,17)(H,11,12,13)/t5?,8-/m1/s1.
What are the key properties of (6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 267.27 g/mol, XLogP of -1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-8-oxo-3-(2H-triazol-4-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 68864745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).