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Molecule
1,1-Dimethylethyl 2-[[(Z)-[1-(2-Amino-4-Thiazolyl)-2-(2-Benzothiazolylthio)-2-Oxoethylidene]Amino]Oxy]-2-Methylpropanoate
CAS: 89604-92-2 · C20H22N4O4S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89604-92-2
- Molecular Formula
- C20H22N4O4S3
- Molecular Mass
- 478.62 g/mol
Identifiers
CAS Registry Number
89604-92-2
SMILES
CC(C)(C)OC(=O)C(C)(C)O/N=C(C(=O)Sc1nc2ccccc2s1)c1csc(=N)[nH]1
InChI Key
RCZJVHXVCSKDKB-OYKKKHCWSA-N
InChI
InChI=1S/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)/b24-14-
Names and Synonyms
- 1,1-Dimethylethyl 2-[[(Z)-[1-(2-Amino-4-Thiazolyl)-2-(2-Benzothiazolylthio)-2-Oxoethylidene]Amino]Oxy]-2-Methylpropanoate Synonym
- Propanoic acid, 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methyl-, 1,1-dimethylethyl ester Synonym
- Propanoic acid, 2-[[[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methyl-, 1,1-dimethylethyl ester, (Z)- Synonym
- 1,1-Dimethylethyl 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methylpropanoate Synonym
- 2-Mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.62 g/mol | CAS Common Chemistry |
| 478.6210000000001 g/mol | RDKit | |
| 478.621 g/mol | RDKit | |
| Canonical SMILES | O=C(SC1=NC=2C=CC=CC2S1)C(=NOC(C(=O)OC(C)(C)C)(C)C)C=3N=C(SC3)N | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)/b24-14- | CAS Common Chemistry |
| InChI Key | InChIKey=RCZJVHXVCSKDKB-OYKKKHCWSA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methylpropanoate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 117.49000000000001 Ų | RDKit |
| 117.49 Ų | RDKit | |
| 126.62 Ų | chempirical lib | |
| LogP | 4.325270000000003 | RDKit |
| 4.3253 | RDKit | |
| Molar Refractivity | 122.55440000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 478.0803181840001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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| 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 = 478.62 g/mol. Edit any field — others recompute live.
