(1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

C23H30F3N3O3S — CID 58742066

About (1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

(1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (PubChem CID 58742066) has the molecular formula C23H30F3N3O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is (1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.

Molecular Properties

• Compound Name: (1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
• PubChem CID: 58742066
• Molecular Formula: C23H30F3N3O3S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.20
• IUPAC Name: (1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
• SMILES: O=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2cc(/C=C/CN3CCOCC3)ccc2C1
• InChI: InChI=1S/C23H30F3N3O3S/c24-23(25,26)16-29-15-22(27-33(29,30)31)20-5-6-21(22)14-19-12-17(3-4-18(19)13-20)2-1-7-28-8-10-32-11-9-28/h1-4,12,20-21,27H,5-11,13-16H2/b2-1+/t20-,21+,22-/m1/s1
• InChIKey: ADXBEEAHQAXNTH-NASFTBGOSA-N
• XLogP: 2.61
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?

The IUPAC name of (1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (CID 58742066) is (1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.

What is the SMILES notation for (1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?

The canonical SMILES for (1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is O=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2cc(/C=C/CN3CCOCC3)ccc2C1.

What is the InChIKey of (1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?

The InChIKey is ADXBEEAHQAXNTH-NASFTBGOSA-N. The full InChI is InChI=1S/C23H30F3N3O3S/c24-23(25,26)16-29-15-22(27-33(29,30)31)20-5-6-21(22)14-19-12-17(3-4-18(19)13-20)2-1-7-28-8-10-32-11-9-28/h1-4,12,20-21,27H,5-11,13-16H2/b2-1+/t20-,21+,22-/m1/s1.

What are the key properties of (1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?

(1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide has a molecular weight of 485.57 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,4R,10'R)-5'-[(E)-3-morpholin-4-ylprop-1-enyl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is sourced from PubChem (CID 58742066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).