(1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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

C25H23F4N3O2S2 — CID 23571100

About (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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 23571100) has the molecular formula C25H23F4N3O2S2 and a molecular weight of 537.60 g/mol. Its IUPAC name is (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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: 23571100
• Molecular Formula: C25H23F4N3O2S2
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.12
• IUPAC Name: (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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]2Cc2ccc(-c3ncc(-c4ccc(F)cc4)s3)cc2C1
• InChI: InChI=1S/C25H23F4N3O2S2/c26-21-7-3-15(4-8-21)22-12-30-23(35-22)17-2-1-16-10-19-5-6-20(11-18(16)9-17)24(19)13-32(14-25(27,28)29)36(33,34)31-24/h1-4,7-9,12,19-20,31H,5-6,10-11,13-14H2/t19-,20+,24+/m0/s1
• InChIKey: RGYAICMEYBJRDC-DCLXLUIPSA-N
• XLogP: 5.19
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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 23571100) is (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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]2Cc2ccc(-c3ncc(-c4ccc(F)cc4)s3)cc2C1.

What is the InChIKey of (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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 RGYAICMEYBJRDC-DCLXLUIPSA-N. The full InChI is InChI=1S/C25H23F4N3O2S2/c26-21-7-3-15(4-8-21)22-12-30-23(35-22)17-2-1-16-10-19-5-6-20(11-18(16)9-17)24(19)13-32(14-25(27,28)29)36(33,34)31-24/h1-4,7-9,12,19-20,31H,5-6,10-11,13-14H2/t19-,20+,24+/m0/s1.

What are the key properties of (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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 537.60 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,4R,10'S)-5'-[5-(4-fluorophenyl)-1,3-thiazol-2-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 23571100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).