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

C44H36F4N4O8S2 — CID 158712105

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.O=C1CN(c2ccc(Cc3cc(F)ccc3F)cc2OCc2ccccc2)S(=O)(=O)N1
InChIInChI=1S/2C22H18F2N2O4S/c2*23-18-7-8-19(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/h2*1-9,11-12H,10,13-14H2,(H,25,27)
InChIKeyIIVXCUSLECLHTC-UHFFFAOYSA-N
MW888.92 g/mol
LogP6.63
Rot. Bonds12

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 158712105) has the molecular formula C44H36F4N4O8S2 and a molecular weight of 888.92 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 CID158712105
Molecular FormulaC44H36F4N4O8S2
Molecular Weight888.92 g/mol
Exact Mass888.19
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.O=C1CN(c2ccc(Cc3cc(F)ccc3F)cc2OCc2ccccc2)S(=O)(=O)N1
InChIInChI=1S/2C22H18F2N2O4S/c2*23-18-7-8-19(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/h2*1-9,11-12H,10,13-14H2,(H,25,27)
InChIKeyIIVXCUSLECLHTC-UHFFFAOYSA-N
XLogP6.63
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.92
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-ethenyl-2-phenylmethoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68838161
5-[4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68837768
5-[2-Benzyloxy-4-(2,2-dimethyl-3-oxo-3-phenylpropyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt
CID 68838620
5-[2-Benzyloxy-4-(2-methyl-3-oxo-pentyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt
CID 69001892
5-[4-(1-benzofuran-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68839224
1,1-dioxo-5-[4-[(1-oxo-2,3-dihydro-2-benzazepin-3-yl)methyl]-2-phenylmethoxyphenyl]-1,2,5-thiadiazolidin-3-one
CID 68840902
5-[4-[2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 68839041
potassium;hydride;5-(7-methoxy-3-phenylmethoxynaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 173085869
N-[(1R,2S)-2-[[3-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]cyclohexyl]methanesulfonamide
CID 68995192
5-[4-(3-butyloxiran-2-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 86632585
5-[7-[3-(aminomethyl)phenyl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 66750905
5-(6-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 66750740

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 158712105) 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.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 IIVXCUSLECLHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18F2N2O4S/c2*23-18-7-8-19(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/h2*1-9,11-12H,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 888.92 g/mol, XLogP of 6.63, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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 158712105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).