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

C23H18N2O5S — CID 68839224

IUPAC5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(-c3coc4ccccc34)cc2OCc2ccccc2)S(=O)(=O)N1
InChIInChI=1S/C23H18N2O5S/c26-23-13-25(31(27,28)24-23)20-11-10-17(19-15-30-21-9-5-4-8-18(19)21)12-22(20)29-14-16-6-2-1-3-7-16/h1-12,15H,13-14H2,(H,24,26)
InChIKeyITPCCGRVFBRYKD-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.86
Rot. Bonds5

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

5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 68839224) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID68839224
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(-c3coc4ccccc34)cc2OCc2ccccc2)S(=O)(=O)N1
InChIInChI=1S/C23H18N2O5S/c26-23-13-25(31(27,28)24-23)20-11-10-17(19-15-30-21-9-5-4-8-18(19)21)12-22(20)29-14-16-6-2-1-3-7-16/h1-12,15H,13-14H2,(H,24,26)
InChIKeyITPCCGRVFBRYKD-UHFFFAOYSA-N
XLogP3.86
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 68839224) is 5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2ccc(-c3coc4ccccc34)cc2OCc2ccccc2)S(=O)(=O)N1.
What is the InChIKey of 5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ITPCCGRVFBRYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c26-23-13-25(31(27,28)24-23)20-11-10-17(19-15-30-21-9-5-4-8-18(19)21)12-22(20)29-14-16-6-2-1-3-7-16/h1-12,15H,13-14H2,(H,24,26).
What are the key properties of 5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 434.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 68839224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).