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Cefathiamidine
CAS: 33075-00-2 | C19H28N4O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33075-00-2
Molecular Formula:
C19H28N4O6S2
Molecular Mass:
472.59 g/mol
Names and Synonyms:
Cefathiamidine
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[2-[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-, (6R-trans)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[2-[(N,N′-diisopropylamidino)thio]acetamido]-3-(hydroxymethyl)-8-oxo-, acetate (ester)
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-, (6R,7R)-
(6R,7R)-3-[(Acetyloxy)methyl]-7-[[2-[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Cefathiamidine
Identifiers:
SMILES:
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CSC(=NC(C)C)NC(C)C)[C@H]2SC1
InChI:
InChI=1S/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)/t14-,17-/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 | 472.59 g/mol | CAS Common Chemistry |
| 472.58900000000017 g/mol | RDKit | |
| 472.1450266160001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)CSC(=NC(C)C)NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)/t14-,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JYXACOFERDBGGQ-RHSMWYFYSA-N | CAS Common Chemistry |
| Name | Cefathiamidine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 140.89000000000001 Ų | RDKit |
| LogP | 1.6239999999999999 | RDKit |
| Molar Refractivity | 121.53930000000004 | RDKit |
