ethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate

C22H20F3NO3S — CID 45488930

IUPACethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(c2ccc(C(F)(F)F)cc2)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H20F3NO3S/c1-2-29-21(28)18-14-30-20(16-9-11-17(12-10-16)22(23,24)25)26(18)19(27)13-8-15-6-4-3-5-7-15/h3-13,18,20H,2,14H2,1H3/b13-8+
InChIKeyFUNNPPBGWDXMOW-MDWZMJQESA-N
MW435.47 g/mol
LogP4.92
Rot. Bonds5

About ethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate

ethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 45488930) has the molecular formula C22H20F3NO3S and a molecular weight of 435.47 g/mol. Its IUPAC name is ethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
PubChem CID45488930
Molecular FormulaC22H20F3NO3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Nameethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(c2ccc(C(F)(F)F)cc2)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H20F3NO3S/c1-2-29-21(28)18-14-30-20(16-9-11-17(12-10-16)22(23,24)25)26(18)19(27)13-8-15-6-4-3-5-7-15/h3-13,18,20H,2,14H2,1H3/b13-8+
InChIKeyFUNNPPBGWDXMOW-MDWZMJQESA-N
XLogP4.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate (CID 45488930) is ethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate is CCOC(=O)C1CSC(c2ccc(C(F)(F)F)cc2)N1C(=O)/C=C/c1ccccc1.
What is the InChIKey of ethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is FUNNPPBGWDXMOW-MDWZMJQESA-N. The full InChI is InChI=1S/C22H20F3NO3S/c1-2-29-21(28)18-14-30-20(16-9-11-17(12-10-16)22(23,24)25)26(18)19(27)13-8-15-6-4-3-5-7-15/h3-13,18,20H,2,14H2,1H3/b13-8+.
What are the key properties of ethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate?
ethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 435.47 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-3-phenylprop-2-enoyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 45488930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).