5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C19H15NO3S — CID 14459942

IUPAC5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)/C=C/c3ccccc3)cc2)S1
InChIInChI=1S/C19H15NO3S/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/h1-11,17H,12H2,(H,20,22,23)/b11-8+
InChIKeyAVPFVBQJFBSPIS-DHZHZOJOSA-N
MW337.40 g/mol
LogP3.48
Rot. Bonds5

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

5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 14459942) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is 5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID14459942
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)/C=C/c3ccccc3)cc2)S1
InChIInChI=1S/C19H15NO3S/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/h1-11,17H,12H2,(H,20,22,23)/b11-8+
InChIKeyAVPFVBQJFBSPIS-DHZHZOJOSA-N
XLogP3.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 14459942) is 5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(C(=O)/C=C/c3ccccc3)cc2)S1.
What is the InChIKey of 5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is AVPFVBQJFBSPIS-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H15NO3S/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/h1-11,17H,12H2,(H,20,22,23)/b11-8+.
What are the key properties of 5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 337.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 14459942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).