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

C21H25NO3S — CID 1024533

IUPAC(2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCS[C@H]1c1cc(OC)cc(OC)c1)c1ccccc1
InChIInChI=1S/C21H25NO3S/c1-4-19(15-8-6-5-7-9-15)20(23)22-10-11-26-21(22)16-12-17(24-2)14-18(13-16)25-3/h5-9,12-14,19,21H,4,10-11H2,1-3H3/t19-,21+/m1/s1
InChIKeyDEXLAPSMXVXWFS-CTNGQTDRSA-N
MW371.50 g/mol
LogP4.47
Rot. Bonds6

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

(2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one (PubChem CID 1024533) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
PubChem CID1024533
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name(2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCS[C@H]1c1cc(OC)cc(OC)c1)c1ccccc1
InChIInChI=1S/C21H25NO3S/c1-4-19(15-8-6-5-7-9-15)20(23)22-10-11-26-21(22)16-12-17(24-2)14-18(13-16)25-3/h5-9,12-14,19,21H,4,10-11H2,1-3H3/t19-,21+/m1/s1
InChIKeyDEXLAPSMXVXWFS-CTNGQTDRSA-N
XLogP4.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-1-(2-phenyl-1,3-thiazolidin-3-yl)butan-1-one
CID 122329135
(2R)-1-[(2S)-2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
CID 7418724
(2R)-1-[(2S)-2-(3-chlorophenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
CID 7237057
(2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7398758
2-chloro-1-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 42781087
1-[(2R)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenoxyethanone
CID 1024512
(2R)-1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
CID 93114946
(2R)-2-(3,5-dimethoxyphenyl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 816356
(2R)-1-[(2R)-2-(2,4-difluorophenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
CID 7297133
1-[2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one
CID 5226624
2-phenyl-1-[2-(2-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 5240450
(2,6-dimethoxyphenyl)-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 42781086

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one (CID 1024533) is (2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one is CC[C@@H](C(=O)N1CCS[C@H]1c1cc(OC)cc(OC)c1)c1ccccc1.
What is the InChIKey of (2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one?
The InChIKey is DEXLAPSMXVXWFS-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-4-19(15-8-6-5-7-9-15)20(23)22-10-11-26-21(22)16-12-17(24-2)14-18(13-16)25-3/h5-9,12-14,19,21H,4,10-11H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one?
(2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one has a molecular weight of 371.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 1024533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).