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

C28H33NO4S — CID 54586151

IUPAC(5S)-5-[3-[3-[4-(cyclohexylidenemethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIInChI=1S/C28H33NO4S/c1-2-8-22-18-21(17-20-9-4-3-5-10-20)13-14-25(22)33-16-7-15-32-24-12-6-11-23(19-24)26-27(30)29-28(31)34-26/h6,11-14,17-19,26H,2-5,7-10,15-16H2,1H3,(H,29,30,31)/t26-/m0/s1
InChIKeyAVJJHRSFYPNIRZ-SANMLTNESA-N
MW479.64 g/mol
LogP6.86
Rot. Bonds10

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

(5S)-5-[3-[3-[4-(cyclohexylidenemethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 54586151) has the molecular formula C28H33NO4S and a molecular weight of 479.64 g/mol. Its IUPAC name is (5S)-5-[3-[3-[4-(cyclohexylidenemethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-[3-[4-(cyclohexylidenemethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
PubChem CID54586151
Molecular FormulaC28H33NO4S
Molecular Weight479.64 g/mol
Exact Mass479.21
IUPAC Name(5S)-5-[3-[3-[4-(cyclohexylidenemethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
SMILESCCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1
InChIInChI=1S/C28H33NO4S/c1-2-8-22-18-21(17-20-9-4-3-5-10-20)13-14-25(22)33-16-7-15-32-24-12-6-11-23(19-24)26-27(30)29-28(31)34-26/h6,11-14,17-19,26H,2-5,7-10,15-16H2,1H3,(H,29,30,31)/t26-/m0/s1
InChIKeyAVJJHRSFYPNIRZ-SANMLTNESA-N
XLogP6.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5S)-5-[3-[3-[4-(cyclohexylidenemethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-[3-[3-[4-(cyclohexylidenemethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (CID 54586151) is (5S)-5-[3-[3-[4-(cyclohexylidenemethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-[3-[4-(cyclohexylidenemethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-[3-[4-(cyclohexylidenemethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione is CCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc([C@@H]2SC(=O)NC2=O)c1.
What is the InChIKey of (5S)-5-[3-[3-[4-(cyclohexylidenemethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is AVJJHRSFYPNIRZ-SANMLTNESA-N. The full InChI is InChI=1S/C28H33NO4S/c1-2-8-22-18-21(17-20-9-4-3-5-10-20)13-14-25(22)33-16-7-15-32-24-12-6-11-23(19-24)26-27(30)29-28(31)34-26/h6,11-14,17-19,26H,2-5,7-10,15-16H2,1H3,(H,29,30,31)/t26-/m0/s1.
What are the key properties of (5S)-5-[3-[3-[4-(cyclohexylidenemethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?
(5S)-5-[3-[3-[4-(cyclohexylidenemethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 479.64 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[3-[4-(cyclohexylidenemethyl)-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54586151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).