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Molecule
3-[[[4-[4-[[[1-(2-Chlorophenyl)Ethoxy]Carbonyl]Amino]-3-Methyl-5-Isoxazolyl]Phenyl]Methyl]Thio]Propanoic Acid
CAS: 355025-24-0 · C23H23ClN2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 355025-24-0
- Molecular Formula
- C23H23ClN2O5S
- Molecular Mass
- 474.97 g/mol
Identifiers
CAS Registry Number
355025-24-0
SMILES
Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1N=C(O)OC(C)c1ccccc1Cl
InChI Key
LLIFMNUXGDHTRO-UHFFFAOYSA-N
InChI
InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
Names and Synonyms
- 3-[[[4-[4-[[[1-(2-Chlorophenyl)Ethoxy]Carbonyl]Amino]-3-Methyl-5-Isoxazolyl]Phenyl]Methyl]Thio]Propanoic Acid Synonym
- Propanoic acid, 3-[[[4-[4-[[[1-(2-chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]phenyl]methyl]thio]- Synonym
- 3-[[[4-[4-[[[1-(2-Chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]phenyl]methyl]thio]propanoic acid Synonym
- Ki 16425 Synonym
- 3-[[4-[4-[1-(2-Chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 474.97 g/mol | CAS Common Chemistry |
| 474.9660000000001 g/mol | RDKit | |
| 474.966 g/mol | RDKit | |
| 475.964 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C=1C=CC=CC1Cl)C)NC2=C(ON=C2C)C=3C=CC(=CC3)CSCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=LLIFMNUXGDHTRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[[[4-[4-[[[1-(2-Chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]phenyl]methyl]thio]propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 105.15 Ų | RDKit |
| LogP | 6.334620000000005 | RDKit |
| 6.3346 | RDKit | |
| Molar Refractivity | 125.76660000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2609 | RDKit |
| Exact Mass | 474.10162051599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 474.97 g/mol. Edit any field — others recompute live.
