2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid

C13H8F3NO2S — CID 107935405

IUPAC2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
SMILESO=C(O)C1CCc2sc(-c3ccc(F)c(F)c3F)nc21
InChIInChI=1S/C13H8F3NO2S/c14-7-3-1-5(9(15)10(7)16)12-17-11-6(13(18)19)2-4-8(11)20-12/h1,3,6H,2,4H2,(H,18,19)
InChIKeyDRLWHRKFHQSTGK-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.34
Rot. Bonds2

About 2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid

2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid (PubChem CID 107935405) has the molecular formula C13H8F3NO2S and a molecular weight of 299.27 g/mol. Its IUPAC name is 2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
PubChem CID107935405
Molecular FormulaC13H8F3NO2S
Molecular Weight299.27 g/mol
Exact Mass299.02
IUPAC Name2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
SMILESO=C(O)C1CCc2sc(-c3ccc(F)c(F)c3F)nc21
InChIInChI=1S/C13H8F3NO2S/c14-7-3-1-5(9(15)10(7)16)12-17-11-6(13(18)19)2-4-8(11)20-12/h1,3,6H,2,4H2,(H,18,19)
InChIKeyDRLWHRKFHQSTGK-UHFFFAOYSA-N
XLogP3.34
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
The IUPAC name of 2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid (CID 107935405) is 2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid is O=C(O)C1CCc2sc(-c3ccc(F)c(F)c3F)nc21.
What is the InChIKey of 2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
The InChIKey is DRLWHRKFHQSTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2S/c14-7-3-1-5(9(15)10(7)16)12-17-11-6(13(18)19)2-4-8(11)20-12/h1,3,6H,2,4H2,(H,18,19).
What are the key properties of 2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid has a molecular weight of 299.27 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid is sourced from PubChem (CID 107935405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).