(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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Related Compounds

Epalrestat
CID 1549120
(5-(2-Methyl-3-phenylprop-2-en-1-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 3235
2-((E)-5-((E)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid
CID 1584822
2-((Z)-5-((E)-2-methyl-3-phenylallylidene)-2,4-dioxothiazolidin-3-yl)acetic acid
CID 1712807
2-((Z)-4-oxo-5-((E)-3-phenylallylidene)-2-thioxothiazolidin-3-yl)acetic acid
CID 1201110
[(5Z)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1201131
3-methyl-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6374319
2-[(5E)-2,4-dioxo-5-(phenylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
CID 1201049
[(5Z)-5-(4-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1381767
2-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 6250009
[(5E)-5-(4-methylbenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 7321415
2-[(5Z)-2,4-dioxo-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 53327934

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).