5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C26H27N3O8S2 — CID 67121894

IUPAC5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCS(=O)(=O)CCCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(N3CC(=O)NS3(=O)=O)cc2)cn1
InChIInChI=1S/C26H27N3O8S2/c1-38(31,32)15-3-14-35-26-13-10-20(16-27-26)37-23-5-2-4-21-22(23)11-12-24(21)36-19-8-6-18(7-9-19)29-17-25(30)28-39(29,33)34/h2,4-10,13,16,24H,3,11-12,14-15,17H2,1H3,(H,28,30)/t24-/m1/s1
InChIKeyKSJOHDDFEJUKGV-XMMPIXPASA-N
MW573.65 g/mol
LogP2.93
Rot. Bonds10

About 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 67121894) has the molecular formula C26H27N3O8S2 and a molecular weight of 573.65 g/mol. Its IUPAC name is 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID67121894
Molecular FormulaC26H27N3O8S2
Molecular Weight573.65 g/mol
Exact Mass573.12
IUPAC Name5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCS(=O)(=O)CCCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(N3CC(=O)NS3(=O)=O)cc2)cn1
InChIInChI=1S/C26H27N3O8S2/c1-38(31,32)15-3-14-35-26-13-10-20(16-27-26)37-23-5-2-4-21-22(23)11-12-24(21)36-19-8-6-18(7-9-19)29-17-25(30)28-39(29,33)34/h2,4-10,13,16,24H,3,11-12,14-15,17H2,1H3,(H,28,30)/t24-/m1/s1
InChIKeyKSJOHDDFEJUKGV-XMMPIXPASA-N
XLogP2.93
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 67121894) is 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CS(=O)(=O)CCCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(N3CC(=O)NS3(=O)=O)cc2)cn1.
What is the InChIKey of 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KSJOHDDFEJUKGV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27N3O8S2/c1-38(31,32)15-3-14-35-26-13-10-20(16-27-26)37-23-5-2-4-21-22(23)11-12-24(21)36-19-8-6-18(7-9-19)29-17-25(30)28-39(29,33)34/h2,4-10,13,16,24H,3,11-12,14-15,17H2,1H3,(H,28,30)/t24-/m1/s1.
What are the key properties of 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 573.65 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 67121894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).