(2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C13H16N4O7S — CID 18600941

IUPAC(2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCOC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@@H]3S2(=O)=O)nn1
InChIInChI=1S/C13H16N4O7S/c1-3-24-12(21)7-5-16(15-14-7)6-13(2)10(11(19)20)17-8(18)4-9(17)25(13,22)23/h5,9-10H,3-4,6H2,1-2H3,(H,19,20)/t9-,10-,13-/m0/s1
InChIKeyHZOYRYPNXGLDHX-KWBADKCTSA-N
MW372.36 g/mol
LogP-1.35
Rot. Bonds5

About (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 18600941) has the molecular formula C13H16N4O7S and a molecular weight of 372.36 g/mol. Its IUPAC name is (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID18600941
Molecular FormulaC13H16N4O7S
Molecular Weight372.36 g/mol
Exact Mass372.07
IUPAC Name(2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCOC(=O)c1cn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@@H]3S2(=O)=O)nn1
InChIInChI=1S/C13H16N4O7S/c1-3-24-12(21)7-5-16(15-14-7)6-13(2)10(11(19)20)17-8(18)4-9(17)25(13,22)23/h5,9-10H,3-4,6H2,1-2H3,(H,19,20)/t9-,10-,13-/m0/s1
InChIKeyHZOYRYPNXGLDHX-KWBADKCTSA-N
XLogP-1.35
TPSA148.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-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-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 18600941) is (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCOC(=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-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is HZOYRYPNXGLDHX-KWBADKCTSA-N. The full InChI is InChI=1S/C13H16N4O7S/c1-3-24-12(21)7-5-16(15-14-7)6-13(2)10(11(19)20)17-8(18)4-9(17)25(13,22)23/h5,9-10H,3-4,6H2,1-2H3,(H,19,20)/t9-,10-,13-/m0/s1.
What are the key properties of (2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5S)-3-[(4-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 372.36 g/mol, XLogP of -1.35, 5 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-ethoxycarbonyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 18600941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).