2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

C15H16FNO3S — CID 77006798

IUPAC2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C15H16FNO3S/c1-2-14-17(12(9-21-14)15(19)20)13(18)8-5-10-3-6-11(16)7-4-10/h3-8,12,14H,2,9H2,1H3,(H,19,20)
InChIKeyCUBKCXXMGWTTCS-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.60
Rot. Bonds4

About 2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 77006798) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID77006798
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C15H16FNO3S/c1-2-14-17(12(9-21-14)15(19)20)13(18)8-5-10-3-6-11(16)7-4-10/h3-8,12,14H,2,9H2,1H3,(H,19,20)
InChIKeyCUBKCXXMGWTTCS-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (CID 77006798) is 2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of 2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CUBKCXXMGWTTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-2-14-17(12(9-21-14)15(19)20)13(18)8-5-10-3-6-11(16)7-4-10/h3-8,12,14H,2,9H2,1H3,(H,19,20).
What are the key properties of 2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 309.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 77006798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).