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Ceforanide
CAS: 60925-61-3 | C20H21N7O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60925-61-3
Molecular Formula:
C20H21N7O6S2
Molecular Mass:
519.57 g/mol
Names and Synonyms:
Ceforanide
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[2-(aminomethyl)phenyl]acetyl]amino]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, (6R-trans)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[2-(aminomethyl)phenyl]acetyl]amino]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, (6R,7R)-
(6R,7R)-7-[[2-[2-(Aminomethyl)phenyl]acetyl]amino]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Antibiotic BL-S 786
BL-S 786
Ceforanide
Identifiers:
SMILES:
NCc1ccccc1CC(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12
InChI:
InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1
Key Properties
Melting Point
>150 °C (decomp)
CAS Common Chemistry
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 | 519.57 g/mol | CAS Common Chemistry |
| 519.5650000000003 g/mol | RDKit | |
| 519.099473392 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(CSC2=NN=NN2CC(=O)O)CSC3N1C(=O)C3NC(=O)CC=4C=CC=CC4CN | CAS Common Chemistry |
| InChI | InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SLAYUXIURFNXPG-CRAIPNDOSA-N | CAS Common Chemistry |
| Melting Point | >150 °C (decomp) | CAS Common Chemistry |
| Name | Ceforanide | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 197.11999999999998 Ų | RDKit |
| LogP | 0.13010000000000072 | RDKit |
| Molar Refractivity | 125.81980000000003 | RDKit |
