(2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H14N4O5S — CID 155186069

IUPAC(2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@]2(C)S1(=O)=O
InChIInChI=1S/C11H14N4O5S/c1-10(6-14-4-3-12-13-14)8(9(17)18)15-7(16)5-11(15,2)21(10,19)20/h3-4,8H,5-6H2,1-2H3,(H,17,18)/t8-,10-,11+/m0/s1
InChIKeyDJDMWAMDWQTIAB-INTQDDNPSA-N
MW314.32 g/mol
LogP-1.13
Rot. Bonds3

About (2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 155186069) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is (2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID155186069
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC Name(2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@]2(C)S1(=O)=O
InChIInChI=1S/C11H14N4O5S/c1-10(6-14-4-3-12-13-14)8(9(17)18)15-7(16)5-11(15,2)21(10,19)20/h3-4,8H,5-6H2,1-2H3,(H,17,18)/t8-,10-,11+/m0/s1
InChIKeyDJDMWAMDWQTIAB-INTQDDNPSA-N
XLogP-1.13
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67172806
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 134265080
(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70374910
(2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 121225281
3-methyl-7-oxo-4-sulfanyl-3-(triazol-1-ylmethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 141440115
CID 175826025
CID 175826025
(2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 154268330
(2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 135033444
benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14769706
2-[2-[(2R,3S,5S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyldisulfanyl]ethyl (5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 58607838
CID 59891332
CID 59891332
(2S,3S,5R)-3-[[3-(2-amino-2-oxoethyl)triazol-3-ium-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 24784731

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 155186069) is (2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@]2(C)S1(=O)=O.
What is the InChIKey of (2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is DJDMWAMDWQTIAB-INTQDDNPSA-N. The full InChI is InChI=1S/C11H14N4O5S/c1-10(6-14-4-3-12-13-14)8(9(17)18)15-7(16)5-11(15,2)21(10,19)20/h3-4,8H,5-6H2,1-2H3,(H,17,18)/t8-,10-,11+/m0/s1.
What are the key properties of (2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of -1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 155186069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).