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Rivaroxaban
CAS: 366789-02-8 | C19H18ClN3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
366789-02-8
Molecular Formula:
C19H18ClN3O5S
Molecular Mass:
435.89 g/mol
Names and Synonyms:
Rivaroxaban
2-Thiophenecarboxamide, 5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-
5-Chloro-N-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-2-thiophenecarboxamide
Rivaroxaban
BAY 59-7939
5-Chloro-N-[[(S)-3-(4-(3-oxomorpholin-4-yl)phenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-thiophene-2-carboxamide
Xarelto
5-Chloro-N-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2-thiophenecarboxamide
5-Chloro-N-([(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)-phenyl]-1,3-oxazolidin-5-yl]-methyl)-2-thiophenecarboxamide
(S)-Rivaroxaban
Identifiers:
SMILES:
O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
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
Key Properties
Melting Point
230 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 435.89 g/mol | CAS Common Chemistry |
| 435.8890000000001 g/mol | RDKit | |
| 435.0655693559999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 108.89120000000001 | RDKit |
