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

C20H14F3NO3S — CID 14459945

IUPAC5-[[4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)/C=C/c3ccccc3C(F)(F)F)cc2)S1
InChIInChI=1S/C20H14F3NO3S/c21-20(22,23)15-4-2-1-3-13(15)9-10-16(25)14-7-5-12(6-8-14)11-17-18(26)24-19(27)28-17/h1-10,17H,11H2,(H,24,26,27)/b10-9+
InChIKeyQLUAPMHLDLRNNW-MDZDMXLPSA-N
MW405.40 g/mol
LogP4.50
Rot. Bonds5

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

5-[[4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 14459945) has the molecular formula C20H14F3NO3S and a molecular weight of 405.40 g/mol. Its IUPAC name is 5-[[4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID14459945
Molecular FormulaC20H14F3NO3S
Molecular Weight405.40 g/mol
Exact Mass405.06
IUPAC Name5-[[4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(C(=O)/C=C/c3ccccc3C(F)(F)F)cc2)S1
InChIInChI=1S/C20H14F3NO3S/c21-20(22,23)15-4-2-1-3-13(15)9-10-16(25)14-7-5-12(6-8-14)11-17-18(26)24-19(27)28-17/h1-10,17H,11H2,(H,24,26,27)/b10-9+
InChIKeyQLUAPMHLDLRNNW-MDZDMXLPSA-N
XLogP4.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.50
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-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 14459945) is 5-[[4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(C(=O)/C=C/c3ccccc3C(F)(F)F)cc2)S1.
What is the InChIKey of 5-[[4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QLUAPMHLDLRNNW-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H14F3NO3S/c21-20(22,23)15-4-2-1-3-13(15)9-10-16(25)14-7-5-12(6-8-14)11-17-18(26)24-19(27)28-17/h1-10,17H,11H2,(H,24,26,27)/b10-9+.
What are the key properties of 5-[[4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 405.40 g/mol, XLogP of 4.50, 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-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 14459945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).