5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C22H20N2O5S — CID 24970101

IUPAC5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(CCc3ccc(Oc4ccccc4)cc3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C22H20N2O5S/c25-21-14-17(10-13-20(21)24-15-22(26)23-30(24,27)28)7-6-16-8-11-19(12-9-16)29-18-4-2-1-3-5-18/h1-5,8-14,25H,6-7,15H2,(H,23,26)
InChIKeyKHKNISNHPJBBCK-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.15
Rot. Bonds6

About 5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 24970101) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID24970101
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(CCc3ccc(Oc4ccccc4)cc3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C22H20N2O5S/c25-21-14-17(10-13-20(21)24-15-22(26)23-30(24,27)28)7-6-16-8-11-19(12-9-16)29-18-4-2-1-3-5-18/h1-5,8-14,25H,6-7,15H2,(H,23,26)
InChIKeyKHKNISNHPJBBCK-UHFFFAOYSA-N
XLogP3.15
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 24970101) is 5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2ccc(CCc3ccc(Oc4ccccc4)cc3)cc2O)S(=O)(=O)N1.
What is the InChIKey of 5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KHKNISNHPJBBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c25-21-14-17(10-13-20(21)24-15-22(26)23-30(24,27)28)7-6-16-8-11-19(12-9-16)29-18-4-2-1-3-5-18/h1-5,8-14,25H,6-7,15H2,(H,23,26).
What are the key properties of 5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 424.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 24970101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).