2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one

C26H27NO2S — CID 5240450

IUPAC2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one
SMILESCCC(C(=O)N1CCSC1c1ccccc1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO2S/c1-2-22(21-13-7-4-8-14-21)25(28)27-17-18-30-26(27)23-15-9-10-16-24(23)29-19-20-11-5-3-6-12-20/h3-16,22,26H,2,17-19H2,1H3
InChIKeyPXRJTURLWWQMAV-UHFFFAOYSA-N
MW417.57 g/mol
LogP6.03
Rot. Bonds7

About 2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one

2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one (PubChem CID 5240450) has the molecular formula C26H27NO2S and a molecular weight of 417.57 g/mol. Its IUPAC name is 2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one
PubChem CID5240450
Molecular FormulaC26H27NO2S
Molecular Weight417.57 g/mol
Exact Mass417.18
IUPAC Name2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one
SMILESCCC(C(=O)N1CCSC1c1ccccc1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO2S/c1-2-22(21-13-7-4-8-14-21)25(28)27-17-18-30-26(27)23-15-9-10-16-24(23)29-19-20-11-5-3-6-12-20/h3-16,22,26H,2,17-19H2,1H3
InChIKeyPXRJTURLWWQMAV-UHFFFAOYSA-N
XLogP6.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-chloro-1-[(2S)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 1025017
(2R)-1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
CID 93114946
1-[(2S)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
CID 7271195
2-phenyl-1-(2-phenyl-1,3-thiazolidin-3-yl)butan-1-one
CID 122329135
3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 4113607
(2R)-1-[(2R)-2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
CID 7297133
N-(2-ethylphenyl)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 5069506
ethyl 2-[[(2R)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidine-3-carbonyl]amino]acetate
CID 7297696
1-[2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
CID 5226624
2-(4-methoxyphenyl)-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 3488865
(2S)-N-(4-methylphenyl)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 1025935
N-(2-methylphenyl)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3443651

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one?
The IUPAC name of 2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one (CID 5240450) is 2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one.
What is the SMILES notation for 2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one?
The canonical SMILES for 2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one is CCC(C(=O)N1CCSC1c1ccccc1OCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one?
The InChIKey is PXRJTURLWWQMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2S/c1-2-22(21-13-7-4-8-14-21)25(28)27-17-18-30-26(27)23-15-9-10-16-24(23)29-19-20-11-5-3-6-12-20/h3-16,22,26H,2,17-19H2,1H3.
What are the key properties of 2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one?
2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one has a molecular weight of 417.57 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one is sourced from PubChem (CID 5240450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).