1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one

C31H37N3O4SSi — CID 68994521

IUPAC1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
SMILESC[Si](C)(C)CCN1C(=O)CN(c2ccc(/C=C/C3Cc4ccccc4CN3)cc2OCc2ccccc2)S1(=O)=O
InChIInChI=1S/C31H37N3O4SSi/c1-40(2,3)18-17-33-31(35)22-34(39(33,36)37)29-16-14-24(19-30(29)38-23-25-9-5-4-6-10-25)13-15-28-20-26-11-7-8-12-27(26)21-32-28/h4-16,19,28,32H,17-18,20-23H2,1-3H3/b15-13+
InChIKeyBODHIZQDXKGNDY-FYWRMAATSA-N
MW575.81 g/mol
LogP5.22
Rot. Bonds9

About 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one

1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one (PubChem CID 68994521) has the molecular formula C31H37N3O4SSi and a molecular weight of 575.81 g/mol. Its IUPAC name is 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
PubChem CID68994521
Molecular FormulaC31H37N3O4SSi
Molecular Weight575.81 g/mol
Exact Mass575.23
IUPAC Name1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
SMILESC[Si](C)(C)CCN1C(=O)CN(c2ccc(/C=C/C3Cc4ccccc4CN3)cc2OCc2ccccc2)S1(=O)=O
InChIInChI=1S/C31H37N3O4SSi/c1-40(2,3)18-17-33-31(35)22-34(39(33,36)37)29-16-14-24(19-30(29)38-23-25-9-5-4-6-10-25)13-15-28-20-26-11-7-8-12-27(26)21-32-28/h4-16,19,28,32H,17-18,20-23H2,1-3H3/b15-13+
InChIKeyBODHIZQDXKGNDY-FYWRMAATSA-N
XLogP5.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.81
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one (CID 68994521) is 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one is C[Si](C)(C)CCN1C(=O)CN(c2ccc(/C=C/C3Cc4ccccc4CN3)cc2OCc2ccccc2)S1(=O)=O.
What is the InChIKey of 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?
The InChIKey is BODHIZQDXKGNDY-FYWRMAATSA-N. The full InChI is InChI=1S/C31H37N3O4SSi/c1-40(2,3)18-17-33-31(35)22-34(39(33,36)37)29-16-14-24(19-30(29)38-23-25-9-5-4-6-10-25)13-15-28-20-26-11-7-8-12-27(26)21-32-28/h4-16,19,28,32H,17-18,20-23H2,1-3H3/b15-13+.
What are the key properties of 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?
1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one has a molecular weight of 575.81 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 68994521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).