1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one

C26H35N3O4SSi — CID 68838281

IUPAC1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
SMILESC[Si](C)(C)CCN1C(=O)CN(c2ccc(/C=C/C3CCNC3)cc2OCc2ccccc2)S1(=O)=O
InChIInChI=1S/C26H35N3O4SSi/c1-35(2,3)16-15-28-26(30)19-29(34(28,31)32)24-12-11-21(9-10-22-13-14-27-18-22)17-25(24)33-20-23-7-5-4-6-8-23/h4-12,17,22,27H,13-16,18-20H2,1-3H3/b10-9+
InChIKeyCOQVHVKZZJWIMQ-MDZDMXLPSA-N
MW513.74 g/mol
LogP4.12
Rot. Bonds9

About 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one

1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one (PubChem CID 68838281) has the molecular formula C26H35N3O4SSi and a molecular weight of 513.74 g/mol. Its IUPAC name is 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
PubChem CID68838281
Molecular FormulaC26H35N3O4SSi
Molecular Weight513.74 g/mol
Exact Mass513.21
IUPAC Name1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
SMILESC[Si](C)(C)CCN1C(=O)CN(c2ccc(/C=C/C3CCNC3)cc2OCc2ccccc2)S1(=O)=O
InChIInChI=1S/C26H35N3O4SSi/c1-35(2,3)16-15-28-26(30)19-29(34(28,31)32)24-12-11-21(9-10-22-13-14-27-18-22)17-25(24)33-20-23-7-5-4-6-8-23/h4-12,17,22,27H,13-16,18-20H2,1-3H3/b10-9+
InChIKeyCOQVHVKZZJWIMQ-MDZDMXLPSA-N
XLogP4.12
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.74
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one (CID 68838281) is 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]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-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one is C[Si](C)(C)CCN1C(=O)CN(c2ccc(/C=C/C3CCNC3)cc2OCc2ccccc2)S1(=O)=O.
What is the InChIKey of 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?
The InChIKey is COQVHVKZZJWIMQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H35N3O4SSi/c1-35(2,3)16-15-28-26(30)19-29(34(28,31)32)24-12-11-21(9-10-22-13-14-27-18-22)17-25(24)33-20-23-7-5-4-6-8-23/h4-12,17,22,27H,13-16,18-20H2,1-3H3/b10-9+.
What are the key properties of 1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?
1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one has a molecular weight of 513.74 g/mol, XLogP of 4.12, 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-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 68838281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).