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

C12H14N4O7S — CID 18600963

IUPAC(2S,3S,5S)-3-[(4-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@@H]3S2(=O)=O)nn1
InChIInChI=1S/C12H14N4O7S/c1-12(5-15-4-6(13-14-15)11(20)23-2)9(10(18)19)16-7(17)3-8(16)24(12,21)22/h4,8-9H,3,5H2,1-2H3,(H,18,19)/t8-,9-,12-/m0/s1
InChIKeyOIRQPWAYOBCZJM-AUTRQRHGSA-N
MW358.33 g/mol
LogP-1.74
Rot. Bonds4

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

(2S,3S,5S)-3-[(4-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 18600963) has the molecular formula C12H14N4O7S and a molecular weight of 358.33 g/mol. Its IUPAC name is (2S,3S,5S)-3-[(4-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-3-[(4-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID18600963
Molecular FormulaC12H14N4O7S
Molecular Weight358.33 g/mol
Exact Mass358.06
IUPAC Name(2S,3S,5S)-3-[(4-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@@H]3S2(=O)=O)nn1
InChIInChI=1S/C12H14N4O7S/c1-12(5-15-4-6(13-14-15)11(20)23-2)9(10(18)19)16-7(17)3-8(16)24(12,21)22/h4,8-9H,3,5H2,1-2H3,(H,18,19)/t8-,9-,12-/m0/s1
InChIKeyOIRQPWAYOBCZJM-AUTRQRHGSA-N
XLogP-1.74
TPSA148.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-3-[(4-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5S)-3-[(4-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 18600963) is (2S,3S,5S)-3-[(4-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-3-[(4-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-3-[(4-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@@H]3S2(=O)=O)nn1.
What is the InChIKey of (2S,3S,5S)-3-[(4-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is OIRQPWAYOBCZJM-AUTRQRHGSA-N. The full InChI is InChI=1S/C12H14N4O7S/c1-12(5-15-4-6(13-14-15)11(20)23-2)9(10(18)19)16-7(17)3-8(16)24(12,21)22/h4,8-9H,3,5H2,1-2H3,(H,18,19)/t8-,9-,12-/m0/s1.
What are the key properties of (2S,3S,5S)-3-[(4-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5S)-3-[(4-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 358.33 g/mol, XLogP of -1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-3-[(4-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 18600963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).