5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C20H17NO3S — CID 163489662

IUPAC5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C/C=C/C(=O)c3ccccc3)cc2)S1
InChIInChI=1S/C20H17NO3S/c22-17(16-6-2-1-3-7-16)8-4-5-14-9-11-15(12-10-14)13-18-19(23)21-20(24)25-18/h1-4,6-12,18H,5,13H2,(H,21,23,24)/b8-4+
InChIKeyCLMQKURWCKESRY-XBXARRHUSA-N
MW351.43 g/mol
LogP3.56
Rot. Bonds6

About 5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 163489662) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID163489662
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C/C=C/C(=O)c3ccccc3)cc2)S1
InChIInChI=1S/C20H17NO3S/c22-17(16-6-2-1-3-7-16)8-4-5-14-9-11-15(12-10-14)13-18-19(23)21-20(24)25-18/h1-4,6-12,18H,5,13H2,(H,21,23,24)/b8-4+
InChIKeyCLMQKURWCKESRY-XBXARRHUSA-N
XLogP3.56
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.56
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)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 163489662) is 5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(C/C=C/C(=O)c3ccccc3)cc2)S1.
What is the InChIKey of 5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is CLMQKURWCKESRY-XBXARRHUSA-N. The full InChI is InChI=1S/C20H17NO3S/c22-17(16-6-2-1-3-7-16)8-4-5-14-9-11-15(12-10-14)13-18-19(23)21-20(24)25-18/h1-4,6-12,18H,5,13H2,(H,21,23,24)/b8-4+.
What are the key properties of 5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 351.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(E)-4-oxo-4-phenylbut-2-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 163489662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).