5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C22H18F2N2O4S — CID 66756922

IUPAC5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(Cc3cc(F)ccc3F)cc2OCc2ccccc2)S(=O)(=O)N1
InChIInChI=1S/C22H18F2N2O4S/c23-18-7-8-19(24)17(12-18)10-16-6-9-20(26-13-22(27)25-31(26,28)29)21(11-16)30-14-15-4-2-1-3-5-15/h1-9,11-12H,10,13-14H2,(H,25,27)
InChIKeyMMMDMFHLRMPPMF-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.32
Rot. Bonds6

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

5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 66756922) has the molecular formula C22H18F2N2O4S and a molecular weight of 444.46 g/mol. Its IUPAC name is 5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID66756922
Molecular FormulaC22H18F2N2O4S
Molecular Weight444.46 g/mol
Exact Mass444.10
IUPAC Name5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(Cc3cc(F)ccc3F)cc2OCc2ccccc2)S(=O)(=O)N1
InChIInChI=1S/C22H18F2N2O4S/c23-18-7-8-19(24)17(12-18)10-16-6-9-20(26-13-22(27)25-31(26,28)29)21(11-16)30-14-15-4-2-1-3-5-15/h1-9,11-12H,10,13-14H2,(H,25,27)
InChIKeyMMMDMFHLRMPPMF-UHFFFAOYSA-N
XLogP3.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 66756922) is 5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2ccc(Cc3cc(F)ccc3F)cc2OCc2ccccc2)S(=O)(=O)N1.
What is the InChIKey of 5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is MMMDMFHLRMPPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O4S/c23-18-7-8-19(24)17(12-18)10-16-6-9-20(26-13-22(27)25-31(26,28)29)21(11-16)30-14-15-4-2-1-3-5-15/h1-9,11-12H,10,13-14H2,(H,25,27).
What are the key properties of 5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 444.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,5-difluorophenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 66756922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).