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Molecule
5-(3-Methyl-2-Buten-1-Yl) 2-[2-[[(Phenylmethoxy)Carbonyl]Amino]-4-Thiazolyl]-2-Pentenedioate
CAS: 115065-79-7 · C21H22N2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115065-79-7
- Molecular Formula
- C21H22N2O6S
- Molecular Mass
- 430.48 g/mol
Identifiers
CAS Registry Number
115065-79-7
SMILES
CC(C)=CCOC(=O)CC=C(C(=O)O)c1csc(N=C(O)OCc2ccccc2)n1
InChI Key
QSJNRPJXKFDFPH-UHFFFAOYSA-N
InChI
InChI=1S/C21H22N2O6S/c1-14(2)10-11-28-18(24)9-8-16(19(25)26)17-13-30-20(22-17)23-21(27)29-12-15-6-4-3-5-7-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,25,26)(H,22,23,27)
Names and Synonyms
- 5-(3-Methyl-2-Buten-1-Yl) 2-[2-[[(Phenylmethoxy)Carbonyl]Amino]-4-Thiazolyl]-2-Pentenedioate Synonym
- 2-Pentenedioic acid, 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-, 5-(3-methyl-2-buten-1-yl) ester Synonym
- 2-Pentenedioic acid, 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-, 5-(3-methyl-2-butenyl) ester Synonym
- 5-(3-Methyl-2-buten-1-yl) 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.48 g/mol | CAS Common Chemistry |
| 430.4820000000002 g/mol | RDKit | |
| 430.482 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=CCC(=O)OCC=C(C)C)C=1N=C(SC1)NC(=O)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22N2O6S/c1-14(2)10-11-28-18(24)9-8-16(19(25)26)17-13-30-20(22-17)23-21(27)29-12-15-6-4-3-5-7-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,25,26)(H,22,23,27) | CAS Common Chemistry |
| InChI Key | InChIKey=QSJNRPJXKFDFPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(3-Methyl-2-buten-1-yl) 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.31000000000002 Ų | RDKit |
| 118.31 Ų | RDKit | |
| 117.78 Ų | chempirical lib | |
| LogP | 4.272900000000003 | RDKit |
| 4.2729 | RDKit | |
| Molar Refractivity | 113.68860000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| Exact Mass | 430.119857424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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40
20
0 ppm
| 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 = 430.48 g/mol. Edit any field — others recompute live.
