[Synonyms]
[Structure]
![ethyl,(2E,,5R)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(3-methylt](/file/upload/dataimg/191/1905951.png)
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: ethyl
(2E,
5R)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(3-methylthiophen-2-yl)-
3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Canonical SMILES: CCOC(=O)C1=C(N=C2N(C1C3=C(C=CS3)C)C(=O)C(=CC4=CC=C(C=C4)OC)S2)C
Isomeric SMILES: CCOC(=O)C1=C(N=C2N([C@H]1C3=C(C=CS3)C)C(=O)/C(=C\C4=CC=C(C=C4)OC)/S2)C
InChI: InChI=1/C23H22N2O4S2/c1-5-29-22(27)18-14(3)24-23-25(19(18)20-13(2)10-11-
30-20)21(26)17(31-23)12-15-6-8-16(28-4)9-7-15/h6-12,19H,5H2,
1-4H3/b17-12+
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 454.56178 [g/mol] |
| Molecular Formula | C23H22N2O4S2 |
| XLogP | 2.8 |
| H-Bond Donor | 0 |
| H-Bond Acceptor | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 454.102099 |
| MonoIsotopic Mass | 454.102099 |
| Topological Polar Surface Area | 68.2 |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 829 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 1 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 1 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: ethyl
(2E,
5R)-2-[(4-methoxyphenyl)methylidene]-7-methyl-5-(3-methylthiophen-2-yl)-
3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Canonical SMILES: CCOC(=O)C1=C(N=C2N(C1C3=C(C=CS3)C)C(=O)C(=CC4=CC=C(C=C4)OC)S2)C
Isomeric SMILES: CCOC(=O)C1=C(N=C2N([C@H]1C3=C(C=CS3)C)C(=O)/C(=C\C4=CC=C(C=C4)OC)/S2)C
InChI: InChI=1/C23H22N2O4S2/c1-5-29-22(27)18-14(3)24-23-25(19(18)20-13(2)10-11-
30-20)21(26)17(31-23)12-15-6-8-16(28-4)9-7-15/h6-12,19H,5H2,
1-4H3/b17-12+
