(1'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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

C25H22Cl2F3N3O3S — CID 58631357

IUPAC(1'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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)N[C@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2cc(-c3ncc(-c4ccc(Cl)cc4Cl)o3)ccc2C1
InChIInChI=1S/C25H22Cl2F3N3O3S/c26-19-5-6-20(21(27)10-19)22-11-31-23(36-22)15-2-1-14-8-17-3-4-18(9-16(14)7-15)24(17)12-33(13-25(28,29)30)37(34,35)32-24/h1-2,5-7,10-11,17-18,32H,3-4,8-9,12-13H2/t17-,18+,24-/m1/s1
InChIKeyOTFJQBPLNSUEJD-NXMSCROESA-N
MW572.44 g/mol
LogP5.89
Rot. Bonds3

About (1'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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 58631357) has the molecular formula C25H22Cl2F3N3O3S and a molecular weight of 572.44 g/mol. Its IUPAC name is (1'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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 CID58631357
Molecular FormulaC25H22Cl2F3N3O3S
Molecular Weight572.44 g/mol
Exact Mass571.07
IUPAC Name(1'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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)N[C@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2cc(-c3ncc(-c4ccc(Cl)cc4Cl)o3)ccc2C1
InChIInChI=1S/C25H22Cl2F3N3O3S/c26-19-5-6-20(21(27)10-19)22-11-31-23(36-22)15-2-1-14-8-17-3-4-18(9-16(14)7-15)24(17)12-33(13-25(28,29)30)37(34,35)32-24/h1-2,5-7,10-11,17-18,32H,3-4,8-9,12-13H2/t17-,18+,24-/m1/s1
InChIKeyOTFJQBPLNSUEJD-NXMSCROESA-N
XLogP5.89
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.44
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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 (1'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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 58631357) is (1'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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]2Cc2cc(-c3ncc(-c4ccc(Cl)cc4Cl)o3)ccc2C1.
What is the InChIKey of (1'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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 OTFJQBPLNSUEJD-NXMSCROESA-N. The full InChI is InChI=1S/C25H22Cl2F3N3O3S/c26-19-5-6-20(21(27)10-19)22-11-31-23(36-22)15-2-1-14-8-17-3-4-18(9-16(14)7-15)24(17)12-33(13-25(28,29)30)37(34,35)32-24/h1-2,5-7,10-11,17-18,32H,3-4,8-9,12-13H2/t17-,18+,24-/m1/s1.
What are the key properties of (1'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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'S,4R,10'R)-5'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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 572.44 g/mol, XLogP of 5.89, 3 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'-[5-(2,4-dichlorophenyl)-1,3-oxazol-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 58631357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).