(2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one

C24H31NO2S — CID 93114988

IUPAC(2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
SMILESCCCC[C@H](CC)C(=O)N1CCS[C@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H31NO2S/c1-3-5-11-20(4-2)23(26)25-16-17-28-24(25)21-12-14-22(15-13-21)27-18-19-9-7-6-8-10-19/h6-10,12-15,20,24H,3-5,11,16-18H2,1-2H3/t20-,24-/m0/s1
InChIKeyYFHOUJRFEWFWGC-RDPSFJRHSA-N
MW397.58 g/mol
LogP6.06
Rot. Bonds9

About (2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one

(2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one (PubChem CID 93114988) has the molecular formula C24H31NO2S and a molecular weight of 397.58 g/mol. Its IUPAC name is (2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one.

Molecular Properties

Compound Name(2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
PubChem CID93114988
Molecular FormulaC24H31NO2S
Molecular Weight397.58 g/mol
Exact Mass397.21
IUPAC Name(2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
SMILESCCCC[C@H](CC)C(=O)N1CCS[C@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H31NO2S/c1-3-5-11-20(4-2)23(26)25-16-17-28-24(25)21-12-14-22(15-13-21)27-18-19-9-7-6-8-10-19/h6-10,12-15,20,24H,3-5,11,16-18H2,1-2H3/t20-,24-/m0/s1
InChIKeyYFHOUJRFEWFWGC-RDPSFJRHSA-N
XLogP6.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
CID 3309576
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
(2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7398758
(2-methylphenyl)-[2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 4568755
[(2R)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-phenylphenyl)methanone
CID 93114995
(2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7411665
(2S)-2-ethyl-1-[(2S)-2-(5-methylthiophen-2-yl)-1,3-thiazolidin-3-yl]hexan-1-one
CID 7439629
(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7249096
(2S)-2-ethyl-N-(4-phenylmethoxyphenyl)hexanamide
CID 40547684
(2S)-1-[(2S)-2-(2,3-dichlorophenyl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7355994
1-[(2R)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7262558

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
The IUPAC name of (2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one (CID 93114988) is (2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one.
What is the SMILES notation for (2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
The canonical SMILES for (2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one is CCCC[C@H](CC)C(=O)N1CCS[C@H]1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
The InChIKey is YFHOUJRFEWFWGC-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H31NO2S/c1-3-5-11-20(4-2)23(26)25-16-17-28-24(25)21-12-14-22(15-13-21)27-18-19-9-7-6-8-10-19/h6-10,12-15,20,24H,3-5,11,16-18H2,1-2H3/t20-,24-/m0/s1.
What are the key properties of (2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
(2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one has a molecular weight of 397.58 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one is sourced from PubChem (CID 93114988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).