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Molecule
(Αz)-Α-[[2-(1,1-Dimethylethoxy)-1,1-Dimethyl-2-Oxoethoxy]Imino]-2-[(Triphenylmethyl)Amino]-4-Thiazoleacetic Acid
CAS: 68672-66-2 · C32H33N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68672-66-2
- Molecular Formula
- C32H33N3O5S
- Molecular Mass
- 571.70 g/mol
Identifiers
CAS Registry Number
68672-66-2
SMILES
CC(C)(C)OC(=O)C(C)(C)O/N=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChI Key
RACSQPAUTPPMLG-JYUHDHNASA-N
InChI
InChI=1S/C32H33N3O5S/c1-30(2,3)39-28(38)31(4,5)40-35-26(27(36)37)25-21-41-29(33-25)34-32(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-21H,1-5H3,(H,33,34)(H,36,37)/b35-26-
Names and Synonyms
- (Αz)-Α-[[2-(1,1-Dimethylethoxy)-1,1-Dimethyl-2-Oxoethoxy]Imino]-2-[(Triphenylmethyl)Amino]-4-Thiazoleacetic Acid Systematic Name
- 4-Thiazoleacetic acid, α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-2-[(triphenylmethyl)amino]-, (αZ)- Synonym
- 4-Thiazoleacetic acid, α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-2-[(triphenylmethyl)amino]-, (Z)- Synonym
- (αZ)-α-[[2-(1,1-Dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-2-[(triphenylmethyl)amino]-4-thiazoleacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 571.70 g/mol | CAS Common Chemistry |
| 571.6990000000001 g/mol | RDKit | |
| 571.699 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=NOC(C(=O)OC(C)(C)C)(C)C)C=1N=C(SC1)NC(C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C32H33N3O5S/c1-30(2,3)39-28(38)31(4,5)40-35-26(27(36)37)25-21-41-29(33-25)34-32(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-21H,1-5H3,(H,33,34)(H,36,37)/b35-26- | CAS Common Chemistry |
| InChI Key | InChIKey=RACSQPAUTPPMLG-JYUHDHNASA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C | CAS Common Chemistry |
| Name | (αZ)-α-[[2-(1,1-Dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-2-[(triphenylmethyl)amino]-4-thiazoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 110.11000000000001 Ų | RDKit |
| 110.11 Ų | RDKit | |
| 109.58 Ų | chempirical lib | |
| LogP | 6.472700000000007 | RDKit |
| 6.4727 | RDKit | |
| Molar Refractivity | 160.12649999999962 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 571.2140921560001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 571.70 g/mol. Edit any field — others recompute live.
