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(6R,7R)-7-Amino-8-Oxo-3-[(1H-1,2,3-Triazol-4-Ylthio)Methyl]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
CAS: 37539-03-0 | C10H11N5O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37539-03-0
Molecular Formula:
C10H11N5O3S2
Molecular Mass:
313.36 g/mol
Names and Synonyms:
(6R,7R)-7-Amino-8-Oxo-3-[(1H-1,2,3-Triazol-4-Ylthio)Methyl]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-, (6R-trans)-
1H-1,2,3-Triazole, 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid deriv.
(6R,7R)-7-Amino-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-Amino-3-(1,2,3-triazol-5-ylthiomethyl)-3-cephem-4-carboxylic acid
Identifiers:
SMILES:
N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cnn[nH]3)CS[C@H]12
InChI:
InChI=1S/C10H11N5O3S2/c11-6-8(16)15-7(10(17)18)4(3-20-9(6)15)2-19-5-1-12-14-13-5/h1,6,9H,2-3,11H2,(H,17,18)(H,12,13,14)/t6-,9-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.36 g/mol | CAS Common Chemistry |
| 313.36400000000003 g/mol | RDKit | |
| 313.030331212 g/mol | RDKit | |
| 313.364 g/mol | RDKit | |
| 314.235 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(CSC2=CN=NN2)CSC3N1C(=O)C3N | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N5O3S2/c11-6-8(16)15-7(10(17)18)4(3-20-9(6)15)2-19-5-1-12-14-13-5/h1,6,9H,2-3,11H2,(H,17,18)(H,12,13,14)/t6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MLOZJRLUNNFSGD-HZGVNTEJSA-N | CAS Common Chemistry |
| Name | (6R,7R)-7-Amino-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| 19 | chempirical lib | |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 8 | chempirical lib | |
| Hydrogen Bond Donors | 3 | RDKit |
| 4 | chempirical lib | |
| Rotatable Bonds | 4 | RDKit |
| 3 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 125.20000000000002 Ų | RDKit |
| 125.2 Ų | RDKit | |
| 145.42 Ų | chempirical lib | |
| LogP | -0.5220999999999998 | RDKit |
| -0.5221 | RDKit | |
| -0.3 | chempirical lib | |
| Molar Refractivity | 72.83590000000001 | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| 0.44 | chempirical lib |
