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4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid, 6-[[2-Carboxy-2-(3-Thienyl)Acetyl]Amino]-3,3-Dimethyl-7-Oxo-, Sodium Salt (1:2), (2S,5R,6R)-
CAS: 4697-14-7 | C15H16N2Na2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4697-14-7
Molecular Formula:
C15H16N2Na2O6S2
Molecular Mass:
430.42 g/mol
Names and Synonyms:
4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid, 6-[[2-Carboxy-2-(3-Thienyl)Acetyl]Amino]-3,3-Dimethyl-7-Oxo-, Sodium Salt (1:2), (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[2-carboxy-2-(3-thienyl)acetyl]amino]-3,3-dimethyl-7-oxo-, sodium salt (1:2), (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxy-3-thienylacetyl)amino]-3,3-dimethyl-7-oxo-, disodium salt, [2S-(2α,5α,6β)]-
3-Thiophenemalonamic acid, N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-, disodium salt
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxy-3-thienylacetyl)amino]-3,3-dimethyl-7-oxo-, disodium salt, (2S,5R,6R)-
Ticillin
Aerugipen
Identifiers:
SMILES:
CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O.[Na].[Na]
InChI:
InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/t7?,8-,9+,12-;;/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 | 430.42 g/mol | CAS Common Chemistry |
| 430.41500000000013 g/mol | RDKit | |
| 430.024516792 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C3=CSC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/t7?,8-,9+,12-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IPRJTUDVZGEREZ-UBXQQCHXSA-N | CAS Common Chemistry |
| Name | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[2-carboxy-2-(3-thienyl)acetyl]amino]-3,3-dimethyl-7-oxo-, sodium salt (1:2), (2S,5R,6R)- | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 127.50000000000001 Ų | RDKit |
| LogP | 0.6267000000000001 | RDKit |
| Molar Refractivity | 103.78340000000007 | RDKit |
