[Synonyms]
STOCK3S-18246
ZINC00939474
[Structure]
![STOCK3S-18246,ZINC00939474, (E)-N-[5-[(4-bromophenyl)methyl]-1,,3-thia](/file/upload/dataimg/119/1180820.png)
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: (E)-N-[5-[(4-bromophenyl)methyl]-1,
3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
Canonical SMILES: C1=CC(=CC=C1CC2=CN=C(S2)NC(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)F)C#N)Br
Isomeric SMILES: C1=CC(=CC=C1CC2=CN=C(S2)NC(=O)/C(=C/C3=CC=C(O3)C4=CC=C(C=C4)F)/C#N)Br
InChI: InChI=1/C24H15BrFN3O2S/c25-18-5-1-15(2-6-18)11-21-14-28-24(32-21)29-23
(30)17(13-27)12-20-9-10-22(31-20)16-3-7-19(26)8-4-16/h1-10,12,14H,11H2,
(H,28,29,30)/b17-12+/f/h29H
STOCK3S-18246
ZINC00939474
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 508.362203 [g/mol] |
| Molecular Formula | C24H15BrFN3O2S |
| XLogP | 5.5 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 5 |
| Rotatable Bond Count | 6 |
| Tautomer Count | 3 |
| Exact Mass | 507.005238 |
| MonoIsotopic Mass | 507.005238 |
| Topological Polar Surface Area | 78.9 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 728 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| 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: (E)-N-[5-[(4-bromophenyl)methyl]-1,
3-thiazol-2-yl]-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
Canonical SMILES: C1=CC(=CC=C1CC2=CN=C(S2)NC(=O)C(=CC3=CC=C(O3)C4=CC=C(C=C4)F)C#N)Br
Isomeric SMILES: C1=CC(=CC=C1CC2=CN=C(S2)NC(=O)/C(=C/C3=CC=C(O3)C4=CC=C(C=C4)F)/C#N)Br
InChI: InChI=1/C24H15BrFN3O2S/c25-18-5-1-15(2-6-18)11-21-14-28-24(32-21)29-23
(30)17(13-27)12-20-9-10-22(31-20)16-3-7-19(26)8-4-16/h1-10,12,14H,11H2,
(H,28,29,30)/b17-12+/f/h29H
