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

C13H12FNO3S — CID 93310303

IUPAC(4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)/C=C/c1ccccc1F
InChIInChI=1S/C13H12FNO3S/c14-10-4-2-1-3-9(10)5-6-12(16)15-8-19-7-11(15)13(17)18/h1-6,11H,7-8H2,(H,17,18)/b6-5+/t11-/m0/s1
InChIKeyFXZYDRDGOQVDSZ-QRGHLMKCSA-N
MW281.31 g/mol
LogP1.83
Rot. Bonds3

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

(4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 93310303) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is (4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID93310303
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name(4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)/C=C/c1ccccc1F
InChIInChI=1S/C13H12FNO3S/c14-10-4-2-1-3-9(10)5-6-12(16)15-8-19-7-11(15)13(17)18/h1-6,11H,7-8H2,(H,17,18)/b6-5+/t11-/m0/s1
InChIKeyFXZYDRDGOQVDSZ-QRGHLMKCSA-N
XLogP1.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.83
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 (4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid (CID 93310303) is (4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)/C=C/c1ccccc1F.
What is the InChIKey of (4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FXZYDRDGOQVDSZ-QRGHLMKCSA-N. The full InChI is InChI=1S/C13H12FNO3S/c14-10-4-2-1-3-9(10)5-6-12(16)15-8-19-7-11(15)13(17)18/h1-6,11H,7-8H2,(H,17,18)/b6-5+/t11-/m0/s1.
What are the key properties of (4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 93310303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).