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

C19H17NO3S — CID 14459913

IUPAC5-[[4-(3-phenylpropanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)CCc3ccccc3)cc2)S1
InChIInChI=1S/C19H17NO3S/c21-16(11-8-13-4-2-1-3-5-13)15-9-6-14(7-10-15)12-17-18(22)20-19(23)24-17/h1-7,9-10,17H,8,11-12H2,(H,20,22,23)
InChIKeyKMRWVKUAYIEHSE-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.40
Rot. Bonds6

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

5-[[4-(3-phenylpropanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 14459913) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 5-[[4-(3-phenylpropanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(3-phenylpropanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID14459913
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name5-[[4-(3-phenylpropanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)CCc3ccccc3)cc2)S1
InChIInChI=1S/C19H17NO3S/c21-16(11-8-13-4-2-1-3-5-13)15-9-6-14(7-10-15)12-17-18(22)20-19(23)24-17/h1-7,9-10,17H,8,11-12H2,(H,20,22,23)
InChIKeyKMRWVKUAYIEHSE-UHFFFAOYSA-N
XLogP3.40
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.40
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

(2E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 5715382
5-Benzyl-1,3-thiazolidine-2,4-dione
CID 3157013
2-[2-(4-Methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 830027
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-Acetylphenyl)methyl]-2-amino-1,3-thiazol-4-one
CID 137629477
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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-phenylpropanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(3-phenylpropanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 14459913) is 5-[[4-(3-phenylpropanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(3-phenylpropanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(3-phenylpropanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(C(=O)CCc3ccccc3)cc2)S1.
What is the InChIKey of 5-[[4-(3-phenylpropanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is KMRWVKUAYIEHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c21-16(11-8-13-4-2-1-3-5-13)15-9-6-14(7-10-15)12-17-18(22)20-19(23)24-17/h1-7,9-10,17H,8,11-12H2,(H,20,22,23).
What are the key properties of 5-[[4-(3-phenylpropanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(3-phenylpropanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 339.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-phenylpropanoyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 14459913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).