3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione

C28H27NO2S — CID 23996183

IUPAC3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(C=C(Cc2ccc(C)cc2)CC2SC(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C28H27NO2S/c1-19-4-10-22(11-5-19)16-24(17-23-12-6-20(2)7-13-23)18-26-27(30)29(28(31)32-26)25-14-8-21(3)9-15-25/h4-16,26H,17-18H2,1-3H3
InChIKeyHJUNYAVWUGDMFO-UHFFFAOYSA-N
MW441.60 g/mol
LogP6.90
Rot. Bonds6

About 3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione

3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione (PubChem CID 23996183) has the molecular formula C28H27NO2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione
PubChem CID23996183
Molecular FormulaC28H27NO2S
Molecular Weight441.60 g/mol
Exact Mass441.18
IUPAC Name3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(C=C(Cc2ccc(C)cc2)CC2SC(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C28H27NO2S/c1-19-4-10-22(11-5-19)16-24(17-23-12-6-20(2)7-13-23)18-26-27(30)29(28(31)32-26)25-14-8-21(3)9-15-25/h4-16,26H,17-18H2,1-3H3
InChIKeyHJUNYAVWUGDMFO-UHFFFAOYSA-N
XLogP6.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione (CID 23996183) is 3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(C=C(Cc2ccc(C)cc2)CC2SC(=O)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HJUNYAVWUGDMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2S/c1-19-4-10-22(11-5-19)16-24(17-23-12-6-20(2)7-13-23)18-26-27(30)29(28(31)32-26)25-14-8-21(3)9-15-25/h4-16,26H,17-18H2,1-3H3.
What are the key properties of 3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione?
3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 441.60 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]prop-2-enyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 23996183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).