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

C22H27NO2S — CID 4113607

IUPAC3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCSC1c1ccccc1OCc1ccccc1
InChIInChI=1S/C22H27NO2S/c1-22(2,3)15-20(24)23-13-14-26-21(23)18-11-7-8-12-19(18)25-16-17-9-5-4-6-10-17/h4-12,21H,13-16H2,1-3H3
InChIKeyMEAOXUDYGZNPDP-UHFFFAOYSA-N
MW369.53 g/mol
LogP5.28
Rot. Bonds5

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

3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one (PubChem CID 4113607) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one
PubChem CID4113607
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCSC1c1ccccc1OCc1ccccc1
InChIInChI=1S/C22H27NO2S/c1-22(2,3)15-20(24)23-13-14-26-21(23)18-11-7-8-12-19(18)25-16-17-9-5-4-6-10-17/h4-12,21H,13-16H2,1-3H3
InChIKeyMEAOXUDYGZNPDP-UHFFFAOYSA-N
XLogP5.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
CID 7271195
(2R)-2-chloro-1-[(2S)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 1025017
2-(4-methoxyphenyl)-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 3488865
1-[(2S)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]-2-thiophen-2-ylethanone
CID 93115036
ethyl 2-[[(2R)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidine-3-carbonyl]amino]acetate
CID 7297696
(2-phenylcyclopropyl)-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 4065802
2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 5240450
(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
naphthalen-1-yl-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 3647053
N-(2-ethylphenyl)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 5069506
1-[(2R)-2-(2,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,3-dimethylbutan-1-one
CID 7413566

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one (CID 4113607) is 3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one is CC(C)(C)CC(=O)N1CCSC1c1ccccc1OCc1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one?
The InChIKey is MEAOXUDYGZNPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-22(2,3)15-20(24)23-13-14-26-21(23)18-11-7-8-12-19(18)25-16-17-9-5-4-6-10-17/h4-12,21H,13-16H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one?
3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one has a molecular weight of 369.53 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one is sourced from PubChem (CID 4113607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).