(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'-carbaldehyde

C17H19F3N2O3S — CID 58631455

IUPAC(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'-carbaldehyde
SMILESO=Cc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C17H19F3N2O3S/c18-17(19,20)10-22-9-16(21-26(22,24)25)14-3-4-15(16)7-13-5-11(8-23)1-2-12(13)6-14/h1-2,5,8,14-15,21H,3-4,6-7,9-10H2/t14-,15+,16-/m1/s1
InChIKeyVCLPTWQFRSJFBH-OWCLPIDISA-N
MW388.41 g/mol
LogP2.08
Rot. Bonds2

About (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'-carbaldehyde

(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'-carbaldehyde (PubChem CID 58631455) has the molecular formula C17H19F3N2O3S and a molecular weight of 388.41 g/mol. Its IUPAC name is (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'-carbaldehyde.

Molecular Properties

Compound Name(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'-carbaldehyde
PubChem CID58631455
Molecular FormulaC17H19F3N2O3S
Molecular Weight388.41 g/mol
Exact Mass388.11
IUPAC Name(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'-carbaldehyde
SMILESO=Cc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2
InChIInChI=1S/C17H19F3N2O3S/c18-17(19,20)10-22-9-16(21-26(22,24)25)14-3-4-15(16)7-13-5-11(8-23)1-2-12(13)6-14/h1-2,5,8,14-15,21H,3-4,6-7,9-10H2/t14-,15+,16-/m1/s1
InChIKeyVCLPTWQFRSJFBH-OWCLPIDISA-N
XLogP2.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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'-carbaldehyde?
The IUPAC name of (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'-carbaldehyde (CID 58631455) is (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'-carbaldehyde.
What is the SMILES notation for (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'-carbaldehyde?
The canonical SMILES for (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'-carbaldehyde is O=Cc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]12CN(CC(F)(F)F)S(=O)(=O)N2.
What is the InChIKey of (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'-carbaldehyde?
The InChIKey is VCLPTWQFRSJFBH-OWCLPIDISA-N. The full InChI is InChI=1S/C17H19F3N2O3S/c18-17(19,20)10-22-9-16(21-26(22,24)25)14-3-4-15(16)7-13-5-11(8-23)1-2-12(13)6-14/h1-2,5,8,14-15,21H,3-4,6-7,9-10H2/t14-,15+,16-/m1/s1.
What are the key properties of (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'-carbaldehyde?
(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'-carbaldehyde has a molecular weight of 388.41 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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'-carbaldehyde is sourced from PubChem (CID 58631455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).