5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C21H24N2O5S — CID 86632585

IUPAC5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCCCC1OC1c1ccc(N2CC(=O)NS2(=O)=O)c(OCc2ccccc2)c1
InChIInChI=1S/C21H24N2O5S/c1-2-3-9-18-21(28-18)16-10-11-17(23-13-20(24)22-29(23,25)26)19(12-16)27-14-15-7-5-4-6-8-15/h4-8,10-12,18,21H,2-3,9,13-14H2,1H3,(H,22,24)
InChIKeyFLIZITVNVFKGQU-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.08
Rot. Bonds8

About 5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 86632585) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID86632585
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCCCCC1OC1c1ccc(N2CC(=O)NS2(=O)=O)c(OCc2ccccc2)c1
InChIInChI=1S/C21H24N2O5S/c1-2-3-9-18-21(28-18)16-10-11-17(23-13-20(24)22-29(23,25)26)19(12-16)27-14-15-7-5-4-6-8-15/h4-8,10-12,18,21H,2-3,9,13-14H2,1H3,(H,22,24)
InChIKeyFLIZITVNVFKGQU-UHFFFAOYSA-N
XLogP3.08
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 86632585) is 5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCCCC1OC1c1ccc(N2CC(=O)NS2(=O)=O)c(OCc2ccccc2)c1.
What is the InChIKey of 5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is FLIZITVNVFKGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-2-3-9-18-21(28-18)16-10-11-17(23-13-20(24)22-29(23,25)26)19(12-16)27-14-15-7-5-4-6-8-15/h4-8,10-12,18,21H,2-3,9,13-14H2,1H3,(H,22,24).
What are the key properties of 5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 416.50 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 86632585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).