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Cefdinir
CAS: 91832-40-5 | C14H13N5O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91832-40-5
Molecular Formula:
C14H13N5O5S2
Molecular Mass:
395.42 g/mol
Names and Synonyms:
Cefdinir
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(hydroxyimino)acetyl]amino]-3-ethenyl-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(hydroxyimino)acetyl]amino]-3-ethenyl-8-oxo-, [6R-[6α,7β(Z)]]-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(hydroxyimino)acetyl]amino]-3-ethenyl-8-oxo-, (6R,7R)-
(6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-(hydroxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
FK 482
BMY 28488
Cefdinir
CI 983
Cefzon
CFDN
Adcef
Omnicef
Cefnil
Cefdiel
Kefnir
Zinir
Identifiers:
SMILES:
C=CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)/C(=NO)c3csc(=N)[nH]3)[C@H]2SC1
InChI:
InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1
Key Properties
Melting Point
170 °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 | 395.42 g/mol | CAS Common Chemistry |
| 395.422 g/mol | RDKit | |
| 395.0358105160001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(C=C)CSC2N1C(=O)C2NC(=O)C(=NO)C=3N=C(SC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RTXOFQZKPXMALH-GHXIOONMSA-N | CAS Common Chemistry |
| Melting Point | 170 °C (decomp) | CAS Common Chemistry |
| Name | Cefdinir | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 162.43 Ų | RDKit |
| LogP | 0.4988700000000003 | RDKit |
| Molar Refractivity | 94.65050000000001 | RDKit |
