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Molecule
Cefdinir
CAS: 91832-40-5 · C14H13N5O5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91832-40-5
- Molecular Formula
- C14H13N5O5S2
- Molecular Mass
- 395.42 g/mol
Identifiers
CAS Registry Number
91832-40-5
SMILES
C=CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)/C(=NO)c3csc(=N)[nH]3)[C@H]2SC1
InChI Key
RTXOFQZKPXMALH-GHXIOONMSA-N
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
Names and Synonyms
- Cefdinir Synonym
- 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)- Synonym
- 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)]]- Synonym
- 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)- Synonym
- (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 Synonym
- FK 482 Synonym
- BMY 28488 Synonym
- Cefdinir Synonym
- CI 983 Synonym
- Cefzon Synonym
- CFDN Synonym
- Adcef Synonym
- Omnicef Synonym
- Cefnil Synonym
- Cefdiel Synonym
- Kefnir Synonym
- Zinir Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.42 g/mol | CAS Common Chemistry |
| 395.422 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 |
| 171.86 Ų | chempirical lib | |
| LogP | 0.4988700000000003 | RDKit |
| 0.4989 | RDKit | |
| Molar Refractivity | 94.65050000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| Exact Mass | 395.0358105160001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 395.42 g/mol. Edit any field — others recompute live.
