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Molecule
(Αz)-2-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-Α-Propylidene-4-Thiazoleacetic Acid
CAS: 86978-24-7 · C13H18N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86978-24-7
- Molecular Formula
- C13H18N2O4S
- Molecular Mass
- 298.36 g/mol
Identifiers
CAS Registry Number
86978-24-7
SMILES
CC/C=C(C(=O)O)c1csc(N=C(O)OC(C)(C)C)n1
InChI Key
XIXNSLABECPEMI-VURMDHGXSA-N
InChI
InChI=1S/C13H18N2O4S/c1-5-6-8(10(16)17)9-7-20-11(14-9)15-12(18)19-13(2,3)4/h6-7H,5H2,1-4H3,(H,16,17)(H,14,15,18)/b8-6-
Names and Synonyms
- (Αz)-2-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-Α-Propylidene-4-Thiazoleacetic Acid Systematic Name
- 4-Thiazoleacetic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-α-propylidene-, (αZ)- Synonym
- 4-Thiazoleacetic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-α-propylidene-, (Z)- Synonym
- (αZ)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-α-propylidene-4-thiazoleacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.36 g/mol | CAS Common Chemistry |
| 298.364 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=CCC)C=1N=C(SC1)NC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O4S/c1-5-6-8(10(16)17)9-7-20-11(14-9)15-12(18)19-13(2,3)4/h6-7H,5H2,1-4H3,(H,16,17)(H,14,15,18)/b8-6- | CAS Common Chemistry |
| InChI Key | InChIKey=XIXNSLABECPEMI-VURMDHGXSA-N | CAS Common Chemistry |
| Name | (αZ)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-α-propylidene-4-thiazoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.01 Ų | RDKit |
| 91.48 Ų | chempirical lib | |
| LogP | 3.3817000000000013 | RDKit |
| 3.3817 | RDKit | |
| Molar Refractivity | 78.57960000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| Exact Mass | 298.098728056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 298.36 g/mol. Edit any field — others recompute live.
