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

C25H33NO3S — CID 3309576

IUPAC2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1CCSC1c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C25H33NO3S/c1-4-6-12-20(5-2)24(27)26-15-16-30-25(26)21-13-14-22(23(17-21)28-3)29-18-19-10-8-7-9-11-19/h7-11,13-14,17,20,25H,4-6,12,15-16,18H2,1-3H3
InChIKeyIIZNEQLGZAAGFS-UHFFFAOYSA-N
MW427.61 g/mol
LogP6.06
Rot. Bonds10

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

2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one (PubChem CID 3309576) has the molecular formula C25H33NO3S and a molecular weight of 427.61 g/mol. Its IUPAC name is 2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
PubChem CID3309576
Molecular FormulaC25H33NO3S
Molecular Weight427.61 g/mol
Exact Mass427.22
IUPAC Name2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1CCSC1c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C25H33NO3S/c1-4-6-12-20(5-2)24(27)26-15-16-30-25(26)21-13-14-22(23(17-21)28-3)29-18-19-10-8-7-9-11-19/h7-11,13-14,17,20,25H,4-6,12,15-16,18H2,1-3H3
InChIKeyIIZNEQLGZAAGFS-UHFFFAOYSA-N
XLogP6.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-ethyl-1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
CID 93114988
(2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7398758
N-benzyl-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3596546
N-(2-bromophenyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 5077565
(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7249096
(4-fluorophenyl)-[(2S)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 93115004
(2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7411665
2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 4536844
N-(3-chloro-4-methylphenyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 4080269
(2,4-dimethoxyphenyl)-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 42781070
3-cyclopentyl-1-[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 4191905
N-(3-ethylphenyl)-2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3433728

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
The IUPAC name of 2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one (CID 3309576) is 2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one.
What is the SMILES notation for 2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
The canonical SMILES for 2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one is CCCCC(CC)C(=O)N1CCSC1c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of 2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
The InChIKey is IIZNEQLGZAAGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3S/c1-4-6-12-20(5-2)24(27)26-15-16-30-25(26)21-13-14-22(23(17-21)28-3)29-18-19-10-8-7-9-11-19/h7-11,13-14,17,20,25H,4-6,12,15-16,18H2,1-3H3.
What are the key properties of 2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one has a molecular weight of 427.61 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one is sourced from PubChem (CID 3309576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).