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(6R,7R)-7-Amino-3-[[(5-Methyl-1,3,4-Thiadiazol-2-Yl)Thio]Methyl]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
CAS: 30246-33-4 | C11H12N4O3S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30246-33-4
Molecular Formula:
C11H12N4O3S3
Molecular Mass:
344.44 g/mol
Names and Synonyms:
(6R,7R)-7-Amino-3-[[(5-Methyl-1,3,4-Thiadiazol-2-Yl)Thio]Methyl]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R-trans)-
(6R,7R)-7-Amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-Amino-3-[(5-methyl-1,3,4-thiadiazol-2-ylthio)methyl]-3-cephem-4-carboxylic acid
7-Amino-3-[(2-methyl-1,3,4-thiadiazol-5-ylthio)methyl]-3-cephem-4-carboxylic acid
7-Amino-3-(5-methyl-1,3,4-thiadiazol-2-ylthiomethyl)-δ-3-cephem-4-carboxylic acid
(6R-trans)-7-Amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-ZACA
Identifiers:
SMILES:
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)s1
InChI:
InChI=1S/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9-/m1/s1
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 | 344.44 g/mol | CAS Common Chemistry |
| 344.44300000000004 g/mol | RDKit | |
| 344.00715324400005 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(CSC2=NN=C(S2)C)CSC3N1C(=O)C3N | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HJSGHKMSDOLGJJ-HZGVNTEJSA-N | CAS Common Chemistry |
| Name | (6R,7R)-7-Amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.40999999999998 Ų | RDKit |
| LogP | 0.5197199999999997 | RDKit |
| Molar Refractivity | 81.09920000000002 | RDKit |
