3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one

C20H22N2O3S — CID 6620582

IUPAC3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one
SMILESCOc1ccc(CC/N=C2\SCC(=O)N2Cc2ccccc2)cc1OC
InChIInChI=1S/C20H22N2O3S/c1-24-17-9-8-15(12-18(17)25-2)10-11-21-20-22(19(23)14-26-20)13-16-6-4-3-5-7-16/h3-9,12H,10-11,13-14H2,1-2H3/b21-20-
InChIKeyAGPRFPNGIICXFS-MRCUWXFGSA-N
MW370.47 g/mol
LogP3.38
Rot. Bonds7

About 3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one

3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one (PubChem CID 6620582) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one
PubChem CID6620582
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one
SMILESCOc1ccc(CC/N=C2\SCC(=O)N2Cc2ccccc2)cc1OC
InChIInChI=1S/C20H22N2O3S/c1-24-17-9-8-15(12-18(17)25-2)10-11-21-20-22(19(23)14-26-20)13-16-6-4-3-5-7-16/h3-9,12H,10-11,13-14H2,1-2H3/b21-20-
InChIKeyAGPRFPNGIICXFS-MRCUWXFGSA-N
XLogP3.38
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one (CID 6620582) is 3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one is COc1ccc(CC/N=C2\SCC(=O)N2Cc2ccccc2)cc1OC.
What is the InChIKey of 3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one?
The InChIKey is AGPRFPNGIICXFS-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-24-17-9-8-15(12-18(17)25-2)10-11-21-20-22(19(23)14-26-20)13-16-6-4-3-5-7-16/h3-9,12H,10-11,13-14H2,1-2H3/b21-20-.
What are the key properties of 3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one?
3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one has a molecular weight of 370.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-(3,4-dimethoxyphenyl)ethylimino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6620582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).