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

C23H21FN2O4S — CID 66757118

IUPAC5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1ccc(Cc2ccc(N3CC(=O)NS3(=O)=O)c(OCc3ccccc3)c2)c(F)c1
InChIInChI=1S/C23H21FN2O4S/c1-16-7-9-19(20(24)11-16)12-18-8-10-21(26-14-23(27)25-31(26,28)29)22(13-18)30-15-17-5-3-2-4-6-17/h2-11,13H,12,14-15H2,1H3,(H,25,27)
InChIKeyLCSJJLTXAGCYCL-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.48
Rot. Bonds6

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

5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 66757118) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID66757118
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1ccc(Cc2ccc(N3CC(=O)NS3(=O)=O)c(OCc3ccccc3)c2)c(F)c1
InChIInChI=1S/C23H21FN2O4S/c1-16-7-9-19(20(24)11-16)12-18-8-10-21(26-14-23(27)25-31(26,28)29)22(13-18)30-15-17-5-3-2-4-6-17/h2-11,13H,12,14-15H2,1H3,(H,25,27)
InChIKeyLCSJJLTXAGCYCL-UHFFFAOYSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 66757118) is 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1ccc(Cc2ccc(N3CC(=O)NS3(=O)=O)c(OCc3ccccc3)c2)c(F)c1.
What is the InChIKey of 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is LCSJJLTXAGCYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-16-7-9-19(20(24)11-16)12-18-8-10-21(26-14-23(27)25-31(26,28)29)22(13-18)30-15-17-5-3-2-4-6-17/h2-11,13H,12,14-15H2,1H3,(H,25,27).
What are the key properties of 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 440.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 66757118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).