(1'S,4R,10'R)-5'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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

C24H23F3N4O3S — CID 58631374

About (1'S,4R,10'R)-5'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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 58631374) has the molecular formula C24H23F3N4O3S and a molecular weight of 504.53 g/mol. Its IUPAC name is (1'S,4R,10'R)-5'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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: 58631374
• Molecular Formula: C24H23F3N4O3S
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.14
• IUPAC Name: (1'S,4R,10'R)-5'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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(-c3cc(-c4cccnc4)no3)ccc2C1
• InChI: InChI=1S/C24H23F3N4O3S/c25-24(26,27)14-31-13-23(30-35(31,32)33)19-5-6-20(23)10-18-8-16(4-3-15(18)9-19)22-11-21(29-34-22)17-2-1-7-28-12-17/h1-4,7-8,11-12,19-20,30H,5-6,9-10,13-14H2/t19-,20+,23-/m1/s1
• InChIKey: YRJDXLVJIIJFSG-ZRCGQRJVSA-N
• XLogP: 3.98
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'S,4R,10'R)-5'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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 58631374) is (1'S,4R,10'R)-5'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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(-c3cc(-c4cccnc4)no3)ccc2C1.

What is the InChIKey of (1'S,4R,10'R)-5'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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 YRJDXLVJIIJFSG-ZRCGQRJVSA-N. The full InChI is InChI=1S/C24H23F3N4O3S/c25-24(26,27)14-31-13-23(30-35(31,32)33)19-5-6-20(23)10-18-8-16(4-3-15(18)9-19)22-11-21(29-34-22)17-2-1-7-28-12-17/h1-4,7-8,11-12,19-20,30H,5-6,9-10,13-14H2/t19-,20+,23-/m1/s1.

What are the key properties of (1'S,4R,10'R)-5'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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 504.53 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,4R,10'R)-5'-(3-pyridin-3-yl-1,2-oxazol-5-yl)-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 58631374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).