5'-[5-(4-fluorophenyl)-4-methyl-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

C26H25F4N3O2S2 — CID 22148015

IUPAC5'-[5-(4-fluorophenyl)-4-methyl-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
SMILESCc1nc(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)sc1-c1ccc(F)cc1
InChIInChI=1S/C26H25F4N3O2S2/c1-15-23(16-4-8-22(27)9-5-16)36-24(31-15)18-3-2-17-11-20-6-7-21(12-19(17)10-18)25(20)13-33(14-26(28,29)30)37(34,35)32-25/h2-5,8-10,20-21,32H,6-7,11-14H2,1H3
InChIKeyOBRGKACXLQTLTR-UHFFFAOYSA-N
MW551.63 g/mol
LogP5.50
Rot. Bonds3

About 5'-[5-(4-fluorophenyl)-4-methyl-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

5'-[5-(4-fluorophenyl)-4-methyl-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 22148015) has the molecular formula C26H25F4N3O2S2 and a molecular weight of 551.63 g/mol. Its IUPAC name is 5'-[5-(4-fluorophenyl)-4-methyl-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 Name5'-[5-(4-fluorophenyl)-4-methyl-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 CID22148015
Molecular FormulaC26H25F4N3O2S2
Molecular Weight551.63 g/mol
Exact Mass551.13
IUPAC Name5'-[5-(4-fluorophenyl)-4-methyl-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
SMILESCc1nc(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)sc1-c1ccc(F)cc1
InChIInChI=1S/C26H25F4N3O2S2/c1-15-23(16-4-8-22(27)9-5-16)36-24(31-15)18-3-2-17-11-20-6-7-21(12-19(17)10-18)25(20)13-33(14-26(28,29)30)37(34,35)32-25/h2-5,8-10,20-21,32H,6-7,11-14H2,1H3
InChIKeyOBRGKACXLQTLTR-UHFFFAOYSA-N
XLogP5.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5'-[5-(4-fluorophenyl)-4-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5'-[5-(4-fluorophenyl)-4-methyl-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 5'-[5-(4-fluorophenyl)-4-methyl-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 22148015) is 5'-[5-(4-fluorophenyl)-4-methyl-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 5'-[5-(4-fluorophenyl)-4-methyl-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 5'-[5-(4-fluorophenyl)-4-methyl-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 Cc1nc(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)sc1-c1ccc(F)cc1.
What is the InChIKey of 5'-[5-(4-fluorophenyl)-4-methyl-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 OBRGKACXLQTLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O2S2/c1-15-23(16-4-8-22(27)9-5-16)36-24(31-15)18-3-2-17-11-20-6-7-21(12-19(17)10-18)25(20)13-33(14-26(28,29)30)37(34,35)32-25/h2-5,8-10,20-21,32H,6-7,11-14H2,1H3.
What are the key properties of 5'-[5-(4-fluorophenyl)-4-methyl-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?
5'-[5-(4-fluorophenyl)-4-methyl-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 551.63 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[5-(4-fluorophenyl)-4-methyl-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 22148015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).