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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
Loading 3D structure...
Basic Information
CAS Registry Number:
115065-79-7
Molecular Formula:
C21H22N2O6S
Molecular Mass:
430.48 g/mol
Names and Synonyms:
5-(3-Methyl-2-Buten-1-Yl) 2-[2-[[(Phenylmethoxy)Carbonyl]Amino]-4-Thiazolyl]-2-Pentenedioate
2-Pentenedioic acid, 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-, 5-(3-methyl-2-buten-1-yl) ester
2-Pentenedioic acid, 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-, 5-(3-methyl-2-butenyl) ester
5-(3-Methyl-2-buten-1-yl) 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioate
Identifiers:
SMILES:
CC(C)=CCOC(=O)CC=C(C(=O)O)c1csc(N=C(O)OCc2ccccc2)n1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.48 g/mol | CAS Common Chemistry |
| 430.4820000000002 g/mol | RDKit | |
| 430.119857424 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 |
| LogP | 4.272900000000003 | RDKit |
| Molar Refractivity | 113.68860000000002 | RDKit |
