4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid

C11H9F3N2O2S — CID 23724850

IUPAC4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid
SMILESNC1C(c2cccc(C(F)(F)F)c2)=NSC1C(=O)O
InChIInChI=1S/C11H9F3N2O2S/c12-11(13,14)6-3-1-2-5(4-6)8-7(15)9(10(17)18)19-16-8/h1-4,7,9H,15H2,(H,17,18)
InChIKeyUHUZWGKEMHCDAI-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.94
Rot. Bonds2

About 4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid

4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid (PubChem CID 23724850) has the molecular formula C11H9F3N2O2S and a molecular weight of 290.27 g/mol. Its IUPAC name is 4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid
PubChem CID23724850
Molecular FormulaC11H9F3N2O2S
Molecular Weight290.27 g/mol
Exact Mass290.03
IUPAC Name4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid
SMILESNC1C(c2cccc(C(F)(F)F)c2)=NSC1C(=O)O
InChIInChI=1S/C11H9F3N2O2S/c12-11(13,14)6-3-1-2-5(4-6)8-7(15)9(10(17)18)19-16-8/h1-4,7,9H,15H2,(H,17,18)
InChIKeyUHUZWGKEMHCDAI-UHFFFAOYSA-N
XLogP1.94
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-3-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 119001070
1-amino-5-(trifluoromethyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 115045512
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
5-[3-(trifluoromethyl)phenyl]thiadiazole
CID 57163700
3-[3-(trifluoromethyl)phenyl]benzoate
CID 7021706
2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 166815793
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 172876886
2-[4-phenyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetamide
CID 16738864
5-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxybenzoic acid
CID 167719114
2-[3-amino-2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 134623990
4-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboxamide
CID 163816150

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid (CID 23724850) is 4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid is NC1C(c2cccc(C(F)(F)F)c2)=NSC1C(=O)O.
What is the InChIKey of 4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid?
The InChIKey is UHUZWGKEMHCDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2S/c12-11(13,14)6-3-1-2-5(4-6)8-7(15)9(10(17)18)19-16-8/h1-4,7,9H,15H2,(H,17,18).
What are the key properties of 4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid?
4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid has a molecular weight of 290.27 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 23724850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).