5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one

C32H35NO5S — CID 91932576

IUPAC5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1
InChIInChI=1S/C32H35NO5S/c1-2-6-25-21-28(38-27-15-9-23(10-16-27)22-7-3-4-8-22)17-18-29(25)37-20-5-19-36-26-13-11-24(12-14-26)30-31(34)33-32(35)39-30/h9-18,21-22,34H,2-8,19-20H2,1H3,(H,33,35)
InChIKeyXLFIMPFGRCWOPJ-UHFFFAOYSA-N
MW545.70 g/mol
LogP8.06
Rot. Bonds12

About 5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 91932576) has the molecular formula C32H35NO5S and a molecular weight of 545.70 g/mol. Its IUPAC name is 5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID91932576
Molecular FormulaC32H35NO5S
Molecular Weight545.70 g/mol
Exact Mass545.22
IUPAC Name5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1
InChIInChI=1S/C32H35NO5S/c1-2-6-25-21-28(38-27-15-9-23(10-16-27)22-7-3-4-8-22)17-18-29(25)37-20-5-19-36-26-13-11-24(12-14-26)30-31(34)33-32(35)39-30/h9-18,21-22,34H,2-8,19-20H2,1H3,(H,33,35)
InChIKeyXLFIMPFGRCWOPJ-UHFFFAOYSA-N
XLogP8.06
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 91932576) is 5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one is CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1.
What is the InChIKey of 5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is XLFIMPFGRCWOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO5S/c1-2-6-25-21-28(38-27-15-9-23(10-16-27)22-7-3-4-8-22)17-18-29(25)37-20-5-19-36-26-13-11-24(12-14-26)30-31(34)33-32(35)39-30/h9-18,21-22,34H,2-8,19-20H2,1H3,(H,33,35).
What are the key properties of 5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 545.70 g/mol, XLogP of 8.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 91932576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).