5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C25H21NO3S — CID 14459919

IUPAC5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)CCc3ccc(-c4ccccc4)cc3)cc2)S1
InChIInChI=1S/C25H21NO3S/c27-22(15-10-17-6-11-20(12-7-17)19-4-2-1-3-5-19)21-13-8-18(9-14-21)16-23-24(28)26-25(29)30-23/h1-9,11-14,23H,10,15-16H2,(H,26,28,29)
InChIKeyIAAGAIJBYXGKDG-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.06
Rot. Bonds7

About 5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 14459919) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is 5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID14459919
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)CCc3ccc(-c4ccccc4)cc3)cc2)S1
InChIInChI=1S/C25H21NO3S/c27-22(15-10-17-6-11-20(12-7-17)19-4-2-1-3-5-19)21-13-8-18(9-14-21)16-23-24(28)26-25(29)30-23/h1-9,11-14,23H,10,15-16H2,(H,26,28,29)
InChIKeyIAAGAIJBYXGKDG-UHFFFAOYSA-N
XLogP5.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(2-Phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46231436
5-[([1,1'-Biphenyl]-4-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 46231484
5-[(4-Benzylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 46231434
5-[[4-[(E)-2-phenylethenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46231435
5-[(4-Benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 46231483
5-{[4-(3-Phenylpropanoyl)phenyl]methyl}-1,3-thiazolidine-2,4-dione
CID 14459913
5-[4-(3-Phenylpropyl)benzyl]thiazolidine-2,4-dione
CID 14459926
5-[4-(4-Phenylbutyryl)benzyl]thiazolidine-2,4-dione
CID 14459938
(E)-5-[4-(3-Phenyl-2-propenoyl)benzyl]thiazolidine-2,4-dione
CID 14459942
5-[(6-benzyl-5-oxo-7,8-dihydro-6H-naphthalen-2-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 20142720
5-[[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14459944
5-[[4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14459945

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 14459919) is 5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(C(=O)CCc3ccc(-c4ccccc4)cc3)cc2)S1.
What is the InChIKey of 5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IAAGAIJBYXGKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3S/c27-22(15-10-17-6-11-20(12-7-17)19-4-2-1-3-5-19)21-13-8-18(9-14-21)16-23-24(28)26-25(29)30-23/h1-9,11-14,23H,10,15-16H2,(H,26,28,29).
What are the key properties of 5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 415.51 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(4-phenylphenyl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 14459919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).