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]ethanone

C18H21F3N2O3S — CID 58631410

IUPAC1-[(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]ethanone
SMILESCC(=O)c1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C18H21F3N2O3S/c1-11(24)12-2-3-13-7-15-4-5-16(8-14(13)6-12)17(15)9-23(10-18(19,20)21)27(25,26)22-17/h2-3,6,15-16,22H,4-5,7-10H2,1H3/t15-,16+,17-/m1/s1
InChIKeyXXADFWGSBPLUSH-IXDOHACOSA-N
MW402.44 g/mol
LogP2.47
Rot. Bonds2

About 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]ethanone

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]ethanone (PubChem CID 58631410) has the molecular formula C18H21F3N2O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is 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]ethanone.

Molecular Properties

Compound Name1-[(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]ethanone
PubChem CID58631410
Molecular FormulaC18H21F3N2O3S
Molecular Weight402.44 g/mol
Exact Mass402.12
IUPAC Name1-[(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]ethanone
SMILESCC(=O)c1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C18H21F3N2O3S/c1-11(24)12-2-3-13-7-15-4-5-16(8-14(13)6-12)17(15)9-23(10-18(19,20)21)27(25,26)22-17/h2-3,6,15-16,22H,4-5,7-10H2,1H3/t15-,16+,17-/m1/s1
InChIKeyXXADFWGSBPLUSH-IXDOHACOSA-N
XLogP2.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]ethanone?
The IUPAC name of 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]ethanone (CID 58631410) is 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]ethanone.
What is the SMILES notation for 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]ethanone?
The canonical SMILES for 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]ethanone is CC(=O)c1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2.
What is the InChIKey of 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]ethanone?
The InChIKey is XXADFWGSBPLUSH-IXDOHACOSA-N. The full InChI is InChI=1S/C18H21F3N2O3S/c1-11(24)12-2-3-13-7-15-4-5-16(8-14(13)6-12)17(15)9-23(10-18(19,20)21)27(25,26)22-17/h2-3,6,15-16,22H,4-5,7-10H2,1H3/t15-,16+,17-/m1/s1.
What are the key properties of 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]ethanone?
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]ethanone has a molecular weight of 402.44 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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]ethanone is sourced from PubChem (CID 58631410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).