5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one

C30H35NO2S — CID 19990596

IUPAC5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
SMILESCCCCC1SC(c2cccc(OCc3ccccc3)c2)N(CCCCc2ccccc2)C1=O
InChIInChI=1S/C30H35NO2S/c1-2-3-20-28-29(32)31(21-11-10-15-24-13-6-4-7-14-24)30(34-28)26-18-12-19-27(22-26)33-23-25-16-8-5-9-17-25/h4-9,12-14,16-19,22,28,30H,2-3,10-11,15,20-21,23H2,1H3
InChIKeyZLUQBFRIWBWBFC-UHFFFAOYSA-N
MW473.68 g/mol
LogP7.42
Rot. Bonds12

About 5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one

5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 19990596) has the molecular formula C30H35NO2S and a molecular weight of 473.68 g/mol. Its IUPAC name is 5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
PubChem CID19990596
Molecular FormulaC30H35NO2S
Molecular Weight473.68 g/mol
Exact Mass473.24
IUPAC Name5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
SMILESCCCCC1SC(c2cccc(OCc3ccccc3)c2)N(CCCCc2ccccc2)C1=O
InChIInChI=1S/C30H35NO2S/c1-2-3-20-28-29(32)31(21-11-10-15-24-13-6-4-7-14-24)30(34-28)26-18-12-19-27(22-26)33-23-25-16-8-5-9-17-25/h4-9,12-14,16-19,22,28,30H,2-3,10-11,15,20-21,23H2,1H3
InChIKeyZLUQBFRIWBWBFC-UHFFFAOYSA-N
XLogP7.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-2-(3-phenoxyphenyl)-3-(5-phenylpentyl)-1,3-thiazolidin-4-one
CID 19990577
ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate
CID 88517636
5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one
CID 19990606
(4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810843
1-butyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108636693
1-[(2R)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7262558
3-[(4-butylphenyl)methoxy]benzoic acid
CID 66912959
(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586782
2-(3-phenylmethoxyphenyl)-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 10271267
3-methyl-4-phenoxy-1-(6-phenylhexyl)azetidin-2-one
CID 57141330
1-phenylmethoxy-3-propylbenzene
CID 58977798
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6170374

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one (CID 19990596) is 5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one is CCCCC1SC(c2cccc(OCc3ccccc3)c2)N(CCCCc2ccccc2)C1=O.
What is the InChIKey of 5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one?
The InChIKey is ZLUQBFRIWBWBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO2S/c1-2-3-20-28-29(32)31(21-11-10-15-24-13-6-4-7-14-24)30(34-28)26-18-12-19-27(22-26)33-23-25-16-8-5-9-17-25/h4-9,12-14,16-19,22,28,30H,2-3,10-11,15,20-21,23H2,1H3.
What are the key properties of 5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one?
5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 473.68 g/mol, XLogP of 7.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 19990596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).