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Molecule
Rivaroxaban
CAS: 366789-02-8 · C19H18ClN3O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 366789-02-8
- Molecular Formula
- C19H18ClN3O5S
- Molecular Mass
- 435.89 g/mol
Identifiers
CAS Registry Number
366789-02-8
SMILES
O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChI Key
KGFYHTZWPPHNLQ-AWEZNQCLSA-N
InChI
InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
Names and Synonyms
- Rivaroxaban Common Name
- 2-Thiophenecarboxamide, 5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]- Synonym
- 5-Chloro-N-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-2-thiophenecarboxamide Synonym
- Rivaroxaban Synonym
- BAY 59-7939 Synonym
- 5-Chloro-N-[[(S)-3-(4-(3-oxomorpholin-4-yl)phenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-thiophene-2-carboxamide Synonym
- Xarelto Synonym
- 5-Chloro-N-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2-thiophenecarboxamide Synonym
- 5-Chloro-N-([(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)-phenyl]-1,3-oxazolidin-5-yl]-methyl)-2-thiophenecarboxamide Synonym
- (S)-Rivaroxaban Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 435.89 g/mol | CAS Common Chemistry |
| 435.8890000000001 g/mol | RDKit | |
| 435.889 g/mol | RDKit | |
| 435.879 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(CNC(=O)C=2SC(Cl)=CC2)CN1C3=CC=C(C=C3)N4C(=O)COCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KGFYHTZWPPHNLQ-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 230 °C | CAS Common Chemistry |
| Name | Rivaroxaban | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.18 Ų | RDKit |
| LogP | 2.5199000000000007 | RDKit |
| 2.5199 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 108.89120000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 435.0655693559999 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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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 = 435.89 g/mol. Edit any field — others recompute live.
