1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one

C27H37NO2S — CID 42665401

IUPAC1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCSC1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H37NO2S/c1-2-3-4-5-6-7-8-9-13-19-26(29)28-20-21-31-27(28)23-15-14-18-25(22-23)30-24-16-11-10-12-17-24/h10-12,14-18,22,27H,2-9,13,19-21H2,1H3
InChIKeyOZVSDUYWECVJRF-UHFFFAOYSA-N
MW439.67 g/mol
LogP7.97
Rot. Bonds13

About 1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one

1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one (PubChem CID 42665401) has the molecular formula C27H37NO2S and a molecular weight of 439.67 g/mol. Its IUPAC name is 1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one
PubChem CID42665401
Molecular FormulaC27H37NO2S
Molecular Weight439.67 g/mol
Exact Mass439.25
IUPAC Name1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCSC1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H37NO2S/c1-2-3-4-5-6-7-8-9-13-19-26(29)28-20-21-31-27(28)23-15-14-18-25(22-23)30-24-16-11-10-12-17-24/h10-12,14-18,22,27H,2-9,13,19-21H2,1H3
InChIKeyOZVSDUYWECVJRF-UHFFFAOYSA-N
XLogP7.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 57.97
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

2-phenoxy-1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 4533874
1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]octan-1-one
CID 4160928
(2R)-1-[(2S)-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
CID 7418724
(2R)-2-(3-phenoxyphenyl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 1025278
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]octan-1-one
CID 4163378
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]nonan-1-one
CID 5237084
1-[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]heptan-1-one
CID 7301739
(2R)-N-(2-ethoxyphenyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025381
1-[(2R)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 7263286
1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 7263285
(2S)-N-cyclohexyl-2-(3-phenoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025273
(2S)-N-(4-chlorophenyl)-2-(3-phenoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025269

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one?
The IUPAC name of 1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one (CID 42665401) is 1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one.
What is the SMILES notation for 1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one?
The canonical SMILES for 1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one is CCCCCCCCCCCC(=O)N1CCSC1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one?
The InChIKey is OZVSDUYWECVJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO2S/c1-2-3-4-5-6-7-8-9-13-19-26(29)28-20-21-31-27(28)23-15-14-18-25(22-23)30-24-16-11-10-12-17-24/h10-12,14-18,22,27H,2-9,13,19-21H2,1H3.
What are the key properties of 1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one?
1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one has a molecular weight of 439.67 g/mol, XLogP of 7.97, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one is sourced from PubChem (CID 42665401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).