5'-(5-bromo-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

C19H19BrF3N3O2S2 — CID 22147984

IUPAC5'-(5-bromo-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
SMILESO=S1(=O)NC2(CN1CC(F)(F)F)C1CCC2Cc2cc(-c3ncc(Br)s3)ccc2C1
InChIInChI=1S/C19H19BrF3N3O2S2/c20-16-8-24-17(29-16)12-2-1-11-6-14-3-4-15(7-13(11)5-12)18(14)9-26(10-19(21,22)23)30(27,28)25-18/h1-2,5,8,14-15,25H,3-4,6-7,9-10H2
InChIKeyUEOOVASRERTMJG-UHFFFAOYSA-N
MW522.41 g/mol
LogP4.15
Rot. Bonds2

About 5'-(5-bromo-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-bromo-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 22147984) has the molecular formula C19H19BrF3N3O2S2 and a molecular weight of 522.41 g/mol. Its IUPAC name is 5'-(5-bromo-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-bromo-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 CID22147984
Molecular FormulaC19H19BrF3N3O2S2
Molecular Weight522.41 g/mol
Exact Mass521.01
IUPAC Name5'-(5-bromo-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
SMILESO=S1(=O)NC2(CN1CC(F)(F)F)C1CCC2Cc2cc(-c3ncc(Br)s3)ccc2C1
InChIInChI=1S/C19H19BrF3N3O2S2/c20-16-8-24-17(29-16)12-2-1-11-6-14-3-4-15(7-13(11)5-12)18(14)9-26(10-19(21,22)23)30(27,28)25-18/h1-2,5,8,14-15,25H,3-4,6-7,9-10H2
InChIKeyUEOOVASRERTMJG-UHFFFAOYSA-N
XLogP4.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5'-(5-bromo-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-bromo-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-bromo-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 22147984) is 5'-(5-bromo-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-bromo-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-bromo-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)NC2(CN1CC(F)(F)F)C1CCC2Cc2cc(-c3ncc(Br)s3)ccc2C1.
What is the InChIKey of 5'-(5-bromo-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 UEOOVASRERTMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF3N3O2S2/c20-16-8-24-17(29-16)12-2-1-11-6-14-3-4-15(7-13(11)5-12)18(14)9-26(10-19(21,22)23)30(27,28)25-18/h1-2,5,8,14-15,25H,3-4,6-7,9-10H2.
What are the key properties of 5'-(5-bromo-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-bromo-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 522.41 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(5-bromo-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 22147984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).