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Molecule
Cefatrizine
CAS: 51627-14-6 · C18H18N6O5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51627-14-6
- Molecular Formula
- C18H18N6O5S2
- Molecular Mass
- 462.51 g/mol
Identifiers
CAS Registry Number
51627-14-6
SMILES
N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cnn[nH]3)CS[C@H]12)c1ccc(O)cc1
InChI Key
UOCJDOLVGGIYIQ-PBFPGSCMSA-N
InChI
InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1
Names and Synonyms
- Cefatrizine Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(1H-1,2,3-triazol-5-ylthio)methyl]-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[amino(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-, [6R-[6α,7β(R*)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-amino(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-, (6R,7R)- Synonym
- 1H-1,2,3-Triazole, 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid deriv. Synonym
- (6R,7R)-7-[[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(1H-1,2,3-triazol-5-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- BL-S 640 Synonym
- Cefatrizine Synonym
- SKF 60771 Synonym
- Antibiotic BL-S 640 Synonym
- S 640P Synonym
- Cephatrizin Synonym
- 7-[D-α-Amino-α-(4-hydroxyphenyl)acetamido]-3-(1,2,3-triazol-5-ylthiomethyl)-3-cephem-4-carboxylic acid Synonym
- Cephatrizine Synonym
- Cepticol Synonym
- Cefaperos Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 462.51 g/mol | CAS Common Chemistry |
| 462.5130000000001 g/mol | RDKit | |
| 462.513 g/mol | RDKit | |
| 463.384 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(CSC2=CN=NN2)CSC3N1C(=O)C3NC(=O)C(N)C4=CC=C(O)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UOCJDOLVGGIYIQ-PBFPGSCMSA-N | CAS Common Chemistry |
| Name | Cefatrizine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 178.01999999999998 Ų | RDKit |
| 178.02 Ų | RDKit | |
| LogP | 0.8813 | RDKit |
| Molar Refractivity | 113.74749999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 462.0780096760001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 462.51 g/mol. Edit any field — others recompute live.
