Back to Search
Molecule
Firstcin
CAS: 113981-44-5 · C19H18ClN9O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 113981-44-5
- Molecular Formula
- C19H18ClN9O5S2
- Molecular Mass
- 552.00 g/mol
Identifiers
CAS Registry Number
113981-44-5
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nc(=N)s[nH]1.Cl
InChI Key
NTJHUKMPVIFDNY-XFDPNJHTSA-N
InChI
InChI=1S/C19H17N9O5S2.ClH/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27;/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32);1H/b24-11-;/t12-,17-;/m1./s1
Names and Synonyms
- Firstcin Synonym
- Cefozopran Monohydrochloride Synonym
- Imidazo[1,2-b]pyridazinium, 1-[[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, chloride (1:1) Synonym
- Imidazo[1,2-b]pyridazinium, 1-[[7-[[(5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, chloride, [6R-[6α,7β(Z)]]- Synonym
- Imidazo[1,2-b]pyridazinium, 1-[[(6R,7R)-7-[[(2Z)-(5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, chloride Synonym
- 1,2,4-Thiadiazole, imidazo[1,2-b]pyridazinium deriv. Synonym
- Cefozopran monohydrochloride Synonym
- Cefozopran hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 552.00 g/mol | CAS Common Chemistry |
| 551.9980000000002 g/mol | RDKit | |
| 551.998 g/mol | RDKit | |
| 553.997 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=C(O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=NSC(=N3)N)C[N+]=4C=CN5N=CC=CC54 | CAS Common Chemistry |
| InChI | InChI=1S/C19H17N9O5S2.ClH/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27;/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32);1H/b24-11-;/t12-,17-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NTJHUKMPVIFDNY-XFDPNJHTSA-N | CAS Common Chemistry |
| Name | Cefozopran monohydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 188.32999999999998 Ų | RDKit |
| 188.33 Ų | RDKit | |
| LogP | -1.3974299999999968 | RDKit |
| -1.3974 | RDKit | |
| Molar Refractivity | 127.47720000000001 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| Exact Mass | 551.0560843560003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 552.00 g/mol. Edit any field — others recompute live.
