1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid

C12H12N4O9S — CID 18598674

IUPAC1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid
SMILESC[C@]1(Cn2nnc(C(=O)O)c2C(=O)O)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O
InChIInChI=1S/C12H12N4O9S/c1-12(3-15-7(10(20)21)6(9(18)19)13-14-15)8(11(22)23)16-4(17)2-5(16)26(12,24)25/h5,8H,2-3H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t5-,8-,12-/m0/s1
InChIKeyFYRMJUWYEDUBMF-WNBSSGNCSA-N
MW388.31 g/mol
LogP-2.13
Rot. Bonds5

About 1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid

1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid (PubChem CID 18598674) has the molecular formula C12H12N4O9S and a molecular weight of 388.31 g/mol. Its IUPAC name is 1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid
PubChem CID18598674
Molecular FormulaC12H12N4O9S
Molecular Weight388.31 g/mol
Exact Mass388.03
IUPAC Name1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid
SMILESC[C@]1(Cn2nnc(C(=O)O)c2C(=O)O)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O
InChIInChI=1S/C12H12N4O9S/c1-12(3-15-7(10(20)21)6(9(18)19)13-14-15)8(11(22)23)16-4(17)2-5(16)26(12,24)25/h5,8H,2-3H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t5-,8-,12-/m0/s1
InChIKeyFYRMJUWYEDUBMF-WNBSSGNCSA-N
XLogP-2.13
TPSA197.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 5-2.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid?
The IUPAC name of 1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid (CID 18598674) is 1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid is C[C@]1(Cn2nnc(C(=O)O)c2C(=O)O)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O.
What is the InChIKey of 1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid?
The InChIKey is FYRMJUWYEDUBMF-WNBSSGNCSA-N. The full InChI is InChI=1S/C12H12N4O9S/c1-12(3-15-7(10(20)21)6(9(18)19)13-14-15)8(11(22)23)16-4(17)2-5(16)26(12,24)25/h5,8H,2-3H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t5-,8-,12-/m0/s1.
What are the key properties of 1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid?
1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid has a molecular weight of 388.31 g/mol, XLogP of -2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,5S)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylic acid is sourced from PubChem (CID 18598674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).