ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate

C32H45NO4S — CID 88517636

IUPACethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate
SMILESCCCCC1SC(c2cccc(Oc3ccccc3)c2)N(CCCCCCCCCCC(=O)OCC)C1=O
InChIInChI=1S/C32H45NO4S/c1-3-5-22-29-31(35)33(24-16-11-9-7-6-8-10-15-23-30(34)36-4-2)32(38-29)26-18-17-21-28(25-26)37-27-19-13-12-14-20-27/h12-14,17-21,25,29,32H,3-11,15-16,22-24H2,1-2H3
InChIKeyIXQGGYPASPDSNA-UHFFFAOYSA-N
MW539.78 g/mol
LogP8.69
Rot. Bonds18

About ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate

ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate (PubChem CID 88517636) has the molecular formula C32H45NO4S and a molecular weight of 539.78 g/mol. Its IUPAC name is ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate.

Molecular Properties

Compound Nameethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate
PubChem CID88517636
Molecular FormulaC32H45NO4S
Molecular Weight539.78 g/mol
Exact Mass539.31
IUPAC Nameethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate
SMILESCCCCC1SC(c2cccc(Oc3ccccc3)c2)N(CCCCCCCCCCC(=O)OCC)C1=O
InChIInChI=1S/C32H45NO4S/c1-3-5-22-29-31(35)33(24-16-11-9-7-6-8-10-15-23-30(34)36-4-2)32(38-29)26-18-17-21-28(25-26)37-27-19-13-12-14-20-27/h12-14,17-21,25,29,32H,3-11,15-16,22-24H2,1-2H3
InChIKeyIXQGGYPASPDSNA-UHFFFAOYSA-N
XLogP8.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.78
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate with MolForge

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Related Compounds

5-butyl-2-(3-phenoxyphenyl)-3-(5-phenylpentyl)-1,3-thiazolidin-4-one
CID 19990577
5-butyl-3-(4-phenylbutyl)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 19990596
1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one
CID 42665401
5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one
CID 19990606
2-(4-oxo-2-phenyl-3-propyl-1,3-thiazolidin-5-yl)acetic acid
CID 82019199
ethyl 1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 16653631
ethyl 2-oxo-1-pentyl-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 16653686
ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110657
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313
ethyl 6-[4-oxo-2-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazolidin-3-yl]hexanoate
CID 12777426
ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate
CID 10590631
ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate
CID 139655795

Frequently Asked Questions

What is the IUPAC name of ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate?
The IUPAC name of ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate (CID 88517636) is ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate.
What is the SMILES notation for ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate?
The canonical SMILES for ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate is CCCCC1SC(c2cccc(Oc3ccccc3)c2)N(CCCCCCCCCCC(=O)OCC)C1=O.
What is the InChIKey of ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate?
The InChIKey is IXQGGYPASPDSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO4S/c1-3-5-22-29-31(35)33(24-16-11-9-7-6-8-10-15-23-30(34)36-4-2)32(38-29)26-18-17-21-28(25-26)37-27-19-13-12-14-20-27/h12-14,17-21,25,29,32H,3-11,15-16,22-24H2,1-2H3.
What are the key properties of ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate?
ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate has a molecular weight of 539.78 g/mol, XLogP of 8.69, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-[5-butyl-4-oxo-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]undecanoate is sourced from PubChem (CID 88517636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).