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Molecule
Temocillin
CAS: 66148-78-5 · C16H18N2O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66148-78-5
- Molecular Formula
- C16H18N2O7S2
- Molecular Mass
- 414.46 g/mol
Identifiers
CAS Registry Number
66148-78-5
SMILES
CO[C@@]1(N=C(O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChI Key
BVCKFLJARNKCSS-DWPRYXJFSA-N
InChI
InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1
Names and Synonyms
- Temocillin Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[2-carboxy-2-(3-thienyl)acetyl]amino]-6-methoxy-3,3-dimethyl-7-oxo-, (2S,5R,6S)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxy-3-thienylacetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6α)]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxy-3-thienylacetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-, (2S,5R,6S)- Synonym
- (2S,5R,6S)-6-[[2-Carboxy-2-(3-thienyl)acetyl]amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Synonym
- AB 17421 Synonym
- Temocillin Synonym
- Negaban Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.46 g/mol | CAS Common Chemistry |
| 414.4610000000001 g/mol | RDKit | |
| 414.461 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C(=O)NC1(OC)C(=O)N2C1SC(C)(C)C2C(=O)O)C3=CSC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BVCKFLJARNKCSS-DWPRYXJFSA-N | CAS Common Chemistry |
| Name | Temocillin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 136.73 Ų | RDKit |
| LogP | 1.3624 | RDKit |
| Molar Refractivity | 98.22740000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 414.055542916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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 = 414.46 g/mol. Edit any field — others recompute live.
