5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C20H21NO5S2 — CID 139691957

IUPAC5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)CCCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C20H21NO5S2/c1-14-3-9-17(10-4-14)28(24,25)12-2-11-26-16-7-5-15(6-8-16)13-18-19(22)21-20(23)27-18/h3-10,18H,2,11-13H2,1H3,(H,21,22,23)
InChIKeyQFNAXCBBUZUFQS-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.13
Rot. Bonds8

About 5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 139691957) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID139691957
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC Name5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)CCCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C20H21NO5S2/c1-14-3-9-17(10-4-14)28(24,25)12-2-11-26-16-7-5-15(6-8-16)13-18-19(22)21-20(23)27-18/h3-10,18H,2,11-13H2,1H3,(H,21,22,23)
InChIKeyQFNAXCBBUZUFQS-UHFFFAOYSA-N
XLogP3.13
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 139691957) is 5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(S(=O)(=O)CCCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1.
What is the InChIKey of 5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QFNAXCBBUZUFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-14-3-9-17(10-4-14)28(24,25)12-2-11-26-16-7-5-15(6-8-16)13-18-19(22)21-20(23)27-18/h3-10,18H,2,11-13H2,1H3,(H,21,22,23).
What are the key properties of 5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 419.52 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139691957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).