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

C9H10N4O5S — CID 154268330

IUPAC(2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(n2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C9H10N4O5S/c1-9(12-3-2-10-11-12)7(8(15)16)13-5(14)4-6(13)19(9,17)18/h2-3,6-7H,4H2,1H3,(H,15,16)/t6-,7+,9?/m1/s1
InChIKeyPNBYTCSKVKDVSM-CSTAXXSYSA-N
MW286.27 g/mol
LogP-1.61
Rot. Bonds2

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

(2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 154268330) has the molecular formula C9H10N4O5S and a molecular weight of 286.27 g/mol. Its IUPAC name is (2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID154268330
Molecular FormulaC9H10N4O5S
Molecular Weight286.27 g/mol
Exact Mass286.04
IUPAC Name(2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(n2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C9H10N4O5S/c1-9(12-3-2-10-11-12)7(8(15)16)13-5(14)4-6(13)19(9,17)18/h2-3,6-7H,4H2,1H3,(H,15,16)/t6-,7+,9?/m1/s1
InChIKeyPNBYTCSKVKDVSM-CSTAXXSYSA-N
XLogP-1.61
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

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,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
(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
(3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 146160268
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxobut-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10755699
(2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 135033444
(2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90663392
(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70374910
CID 175826025
CID 175826025
3-methyl-7-oxo-4-sulfanyl-3-(triazol-1-ylmethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 141440115
(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
(2S,5R)-2-(2-diazoacetyl)-3,3-dimethyl-4,4-dioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 135454763

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (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) is (2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(n2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is PNBYTCSKVKDVSM-CSTAXXSYSA-N. The full InChI is InChI=1S/C9H10N4O5S/c1-9(12-3-2-10-11-12)7(8(15)16)13-5(14)4-6(13)19(9,17)18/h2-3,6-7H,4H2,1H3,(H,15,16)/t6-,7+,9?/m1/s1.
What are the key properties of (2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 286.27 g/mol, XLogP of -1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 154268330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).