(2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one

C21H25NO5S — CID 7107838

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)CS[C@H]2c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H25NO5S/c1-24-16-7-5-14(11-18(16)26-3)9-10-22-20(23)13-28-21(22)15-6-8-17(25-2)19(12-15)27-4/h5-8,11-12,21H,9-10,13H2,1-4H3/t21-/m0/s1
InChIKeyAFIMSVCXJLTPAW-NRFANRHFSA-N
MW403.50 g/mol
LogP3.54
Rot. Bonds8

About (2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one

(2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one (PubChem CID 7107838) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
PubChem CID7107838
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)CS[C@H]2c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H25NO5S/c1-24-16-7-5-14(11-18(16)26-3)9-10-22-20(23)13-28-21(22)15-6-8-17(25-2)19(12-15)27-4/h5-8,11-12,21H,9-10,13H2,1-4H3/t21-/m0/s1
InChIKeyAFIMSVCXJLTPAW-NRFANRHFSA-N
XLogP3.54
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one (CID 7107838) is (2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)CS[C@H]2c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The InChIKey is AFIMSVCXJLTPAW-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-24-16-7-5-14(11-18(16)26-3)9-10-22-20(23)13-28-21(22)15-6-8-17(25-2)19(12-15)27-4/h5-8,11-12,21H,9-10,13H2,1-4H3/t21-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one?
(2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one has a molecular weight of 403.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 7107838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).