(3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one

C20H31NO3S — CID 1024514

IUPAC(3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one
SMILESCOc1cc(OC)cc([C@@H]2SCCN2C(=O)C[C@H](C)CC(C)(C)C)c1
InChIInChI=1S/C20H31NO3S/c1-14(13-20(2,3)4)9-18(22)21-7-8-25-19(21)15-10-16(23-5)12-17(11-15)24-6/h10-12,14,19H,7-9,13H2,1-6H3/t14-,19-/m0/s1
InChIKeyVRMVEPKBTHEJGT-LIRRHRJNSA-N
MW365.54 g/mol
LogP4.74
Rot. Bonds6

About (3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one

(3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 1024514) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name(3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one
PubChem CID1024514
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Name(3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one
SMILESCOc1cc(OC)cc([C@@H]2SCCN2C(=O)C[C@H](C)CC(C)(C)C)c1
InChIInChI=1S/C20H31NO3S/c1-14(13-20(2,3)4)9-18(22)21-7-8-25-19(21)15-10-16(23-5)12-17(11-15)24-6/h10-12,14,19H,7-9,13H2,1-6H3/t14-,19-/m0/s1
InChIKeyVRMVEPKBTHEJGT-LIRRHRJNSA-N
XLogP4.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3,5,5-trimethyl-1-[(2S)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]hexan-1-one
CID 816120
(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
2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 42781087
(3R)-1-[(2R)-2-(2,3-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one
CID 7249402
(3S)-1-[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one
CID 7396917
1-[(2R)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenoxyethanone
CID 1024512
(2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7398758
2-(3,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3440712
(2,6-dimethoxyphenyl)-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 42781086
(2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
CID 1024533
(2R)-2-(3,5-dimethoxyphenyl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 816356

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of (3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one (CID 1024514) is (3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for (3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for (3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one is COc1cc(OC)cc([C@@H]2SCCN2C(=O)C[C@H](C)CC(C)(C)C)c1.
What is the InChIKey of (3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is VRMVEPKBTHEJGT-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-14(13-20(2,3)4)9-18(22)21-7-8-25-19(21)15-10-16(23-5)12-17(11-15)24-6/h10-12,14,19H,7-9,13H2,1-6H3/t14-,19-/m0/s1.
What are the key properties of (3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one?
(3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 365.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 1024514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).