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

C19H15NO4S — CID 72731706

IUPAC5-[[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)C=Cc3ccccc3O)cc2)S1
InChIInChI=1S/C19H15NO4S/c21-15-4-2-1-3-13(15)9-10-16(22)14-7-5-12(6-8-14)11-17-18(23)20-19(24)25-17/h1-10,17,21H,11H2,(H,20,23,24)
InChIKeySPTBBUMHJLEAGZ-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.18
Rot. Bonds5

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

5-[[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 72731706) has the molecular formula C19H15NO4S and a molecular weight of 353.40 g/mol. Its IUPAC name is 5-[[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID72731706
Molecular FormulaC19H15NO4S
Molecular Weight353.40 g/mol
Exact Mass353.07
IUPAC Name5-[[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)C=Cc3ccccc3O)cc2)S1
InChIInChI=1S/C19H15NO4S/c21-15-4-2-1-3-13(15)9-10-16(22)14-7-5-12(6-8-14)11-17-18(23)20-19(24)25-17/h1-10,17,21H,11H2,(H,20,23,24)
InChIKeySPTBBUMHJLEAGZ-UHFFFAOYSA-N
XLogP3.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 72731706) is 5-[[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(C(=O)C=Cc3ccccc3O)cc2)S1.
What is the InChIKey of 5-[[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is SPTBBUMHJLEAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S/c21-15-4-2-1-3-13(15)9-10-16(22)14-7-5-12(6-8-14)11-17-18(23)20-19(24)25-17/h1-10,17,21H,11H2,(H,20,23,24).
What are the key properties of 5-[[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 353.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 72731706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).