(3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one

C21H33NOS — CID 816120

IUPAC(3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
SMILESCC(C)c1ccc([C@@H]2SCCN2C(=O)C[C@H](C)CC(C)(C)C)cc1
InChIInChI=1S/C21H33NOS/c1-15(2)17-7-9-18(10-8-17)20-22(11-12-24-20)19(23)13-16(3)14-21(4,5)6/h7-10,15-16,20H,11-14H2,1-6H3/t16-,20-/m0/s1
InChIKeyPSMJXXZQRDVGAZ-JXFKEZNVSA-N
MW347.57 g/mol
LogP5.85
Rot. Bonds5

About (3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one

(3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one (PubChem CID 816120) has the molecular formula C21H33NOS and a molecular weight of 347.57 g/mol. Its IUPAC name is (3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one.

Molecular Properties

Compound Name(3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
PubChem CID816120
Molecular FormulaC21H33NOS
Molecular Weight347.57 g/mol
Exact Mass347.23
IUPAC Name(3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
SMILESCC(C)c1ccc([C@@H]2SCCN2C(=O)C[C@H](C)CC(C)(C)C)cc1
InChIInChI=1S/C21H33NOS/c1-15(2)17-7-9-18(10-8-17)20-22(11-12-24-20)19(23)13-16(3)14-21(4,5)6/h7-10,15-16,20H,11-14H2,1-6H3/t16-,20-/m0/s1
InChIKeyPSMJXXZQRDVGAZ-JXFKEZNVSA-N
XLogP5.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3,5,5-trimethyl-1-[(2R)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
CID 816119
3,5,5-trimethyl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]hexan-1-one
CID 4258928
(3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one
CID 1024514
(3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one
CID 7396917
2,2-dichloro-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 816075
(3R)-1-[(2R)-2-(2,3-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one
CID 7249402
2-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazolidine-3-carboxamide
CID 5220921
(2S)-2-chloro-2-phenyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 1024855
[2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]-thiophen-2-ylmethanone
CID 42781134
(4-methoxyphenyl)-[2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]methanone
CID 4047781
N-(4-propan-2-ylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 3300468
N-[2,6-di(propan-2-yl)phenyl]-2-(4-propan-2-ylphenyl)-1,3-thiazolidine-3-carboxamide
CID 5077872

Frequently Asked Questions

What is the IUPAC name of (3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
The IUPAC name of (3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one (CID 816120) is (3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one.
What is the SMILES notation for (3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
The canonical SMILES for (3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one is CC(C)c1ccc([C@@H]2SCCN2C(=O)C[C@H](C)CC(C)(C)C)cc1.
What is the InChIKey of (3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
The InChIKey is PSMJXXZQRDVGAZ-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H33NOS/c1-15(2)17-7-9-18(10-8-17)20-22(11-12-24-20)19(23)13-16(3)14-21(4,5)6/h7-10,15-16,20H,11-14H2,1-6H3/t16-,20-/m0/s1.
What are the key properties of (3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one?
(3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one has a molecular weight of 347.57 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one is sourced from PubChem (CID 816120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).