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

C28H28ClNO5S — CID 22459008

IUPAC5-[3-[3-[4-(4-chloro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIInChI=1S/C28H28ClNO5S/c1-3-6-19-16-23(35-22-9-11-24(29)18(2)15-22)10-12-25(19)34-14-5-13-33-21-8-4-7-20(17-21)26-27(31)30-28(32)36-26/h4,7-12,15-17,26H,3,5-6,13-14H2,1-2H3,(H,30,31,32)
InChIKeyRHXBMPROSWDTQC-UHFFFAOYSA-N
MW526.05 g/mol
LogP7.27
Rot. Bonds11

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

5-[3-[3-[4-(4-chloro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 22459008) has the molecular formula C28H28ClNO5S and a molecular weight of 526.05 g/mol. Its IUPAC name is 5-[3-[3-[4-(4-chloro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[3-[4-(4-chloro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
PubChem CID22459008
Molecular FormulaC28H28ClNO5S
Molecular Weight526.05 g/mol
Exact Mass525.14
IUPAC Name5-[3-[3-[4-(4-chloro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIInChI=1S/C28H28ClNO5S/c1-3-6-19-16-23(35-22-9-11-24(29)18(2)15-22)10-12-25(19)34-14-5-13-33-21-8-4-7-20(17-21)26-27(31)30-28(32)36-26/h4,7-12,15-17,26H,3,5-6,13-14H2,1-2H3,(H,30,31,32)
InChIKeyRHXBMPROSWDTQC-UHFFFAOYSA-N
XLogP7.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.05
LogP ≤ 57.27
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-[3-[3-[4-(4-chloro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[3-[3-[4-(4-chloro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (CID 22459008) is 5-[3-[3-[4-(4-chloro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[3-[4-(4-chloro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[3-[3-[4-(4-chloro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione is CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1.
What is the InChIKey of 5-[3-[3-[4-(4-chloro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is RHXBMPROSWDTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO5S/c1-3-6-19-16-23(35-22-9-11-24(29)18(2)15-22)10-12-25(19)34-14-5-13-33-21-8-4-7-20(17-21)26-27(31)30-28(32)36-26/h4,7-12,15-17,26H,3,5-6,13-14H2,1-2H3,(H,30,31,32).
What are the key properties of 5-[3-[3-[4-(4-chloro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
5-[3-[3-[4-(4-chloro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 526.05 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[4-(4-chloro-3-methylphenoxy)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22459008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).