(E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one

C25H24F4N2O3S — CID 58631437

IUPAC(E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C25H24F4N2O3S/c26-22-8-1-16(2-9-22)3-10-23(32)18-5-4-17-12-20-6-7-21(13-19(17)11-18)24(20)14-31(15-25(27,28)29)35(33,34)30-24/h1-5,8-11,20-21,30H,6-7,12-15H2/b10-3+/t20-,21+,24-/m1/s1
InChIKeyZNYJJFOLICOTKO-YIWRJRJJSA-N
MW508.54 g/mol
LogP4.30
Rot. Bonds4

About (E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 58631437) has the molecular formula C25H24F4N2O3S and a molecular weight of 508.54 g/mol. Its IUPAC name is (E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID58631437
Molecular FormulaC25H24F4N2O3S
Molecular Weight508.54 g/mol
Exact Mass508.14
IUPAC Name(E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C25H24F4N2O3S/c26-22-8-1-16(2-9-22)3-10-23(32)18-5-4-17-12-20-6-7-21(13-19(17)11-18)24(20)14-31(15-25(27,28)29)35(33,34)30-24/h1-5,8-11,20-21,30H,6-7,12-15H2/b10-3+/t20-,21+,24-/m1/s1
InChIKeyZNYJJFOLICOTKO-YIWRJRJJSA-N
XLogP4.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 58631437) is (E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2.
What is the InChIKey of (E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is ZNYJJFOLICOTKO-YIWRJRJJSA-N. The full InChI is InChI=1S/C25H24F4N2O3S/c26-22-8-1-16(2-9-22)3-10-23(32)18-5-4-17-12-20-6-7-21(13-19(17)11-18)24(20)14-31(15-25(27,28)29)35(33,34)30-24/h1-5,8-11,20-21,30H,6-7,12-15H2/b10-3+/t20-,21+,24-/m1/s1.
What are the key properties of (E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 508.54 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1'S,4R,10'R)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 58631437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).