5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione

C27H26ClNO5S — CID 22458906

IUPAC5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIInChI=1S/C27H26ClNO5S/c1-2-4-19-17-23(34-22-11-7-20(28)8-12-22)13-14-24(19)33-16-3-15-32-21-9-5-18(6-10-21)25-26(30)29-27(31)35-25/h5-14,17,25H,2-4,15-16H2,1H3,(H,29,30,31)
InChIKeyIFTRHBWQNKERFM-UHFFFAOYSA-N
MW512.03 g/mol
LogP6.96
Rot. Bonds11

About 5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione

5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 22458906) has the molecular formula C27H26ClNO5S and a molecular weight of 512.03 g/mol. Its IUPAC name is 5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
PubChem CID22458906
Molecular FormulaC27H26ClNO5S
Molecular Weight512.03 g/mol
Exact Mass511.12
IUPAC Name5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIInChI=1S/C27H26ClNO5S/c1-2-4-19-17-23(34-22-11-7-20(28)8-12-22)13-14-24(19)33-16-3-15-32-21-9-5-18(6-10-21)25-26(30)29-27(31)35-25/h5-14,17,25H,2-4,15-16H2,1H3,(H,29,30,31)
InChIKeyIFTRHBWQNKERFM-UHFFFAOYSA-N
XLogP6.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 56.96
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-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (CID 22458906) is 5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione is CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1.
What is the InChIKey of 5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IFTRHBWQNKERFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO5S/c1-2-4-19-17-23(34-22-11-7-20(28)8-12-22)13-14-24(19)33-16-3-15-32-21-9-5-18(6-10-21)25-26(30)29-27(31)35-25/h5-14,17,25H,2-4,15-16H2,1H3,(H,29,30,31).
What are the key properties of 5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 512.03 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[4-(4-chlorophenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22458906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).