4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid

C11H7F3N2O2S — CID 103249586

IUPAC4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNc2cc(F)c(F)cc2F)cs1
InChIInChI=1S/C11H7F3N2O2S/c12-6-1-8(14)9(2-7(6)13)15-3-5-4-19-10(16-5)11(17)18/h1-2,4,15H,3H2,(H,17,18)
InChIKeyABKRMAWGEFRQEW-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.87
Rot. Bonds4

About 4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid

4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103249586) has the molecular formula C11H7F3N2O2S and a molecular weight of 288.25 g/mol. Its IUPAC name is 4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103249586
Molecular FormulaC11H7F3N2O2S
Molecular Weight288.25 g/mol
Exact Mass288.02
IUPAC Name4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNc2cc(F)c(F)cc2F)cs1
InChIInChI=1S/C11H7F3N2O2S/c12-6-1-8(14)9(2-7(6)13)15-3-5-4-19-10(16-5)11(17)18/h1-2,4,15H,3H2,(H,17,18)
InChIKeyABKRMAWGEFRQEW-UHFFFAOYSA-N
XLogP2.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3,4,5,6-pentafluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103260899
4-[(2-bromo-5-fluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 107636661
4-[(5-bromo-2-methylanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103239529
4-[[2-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103232116
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103231331
4-[[2-(3,5-difluorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249016
4-[[2-(trifluoromethoxy)anilino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233530
4-[(5-chloro-2,4-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103233204
4-[(4-chloro-2,5-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103232391
4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103249586) is 4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNc2cc(F)c(F)cc2F)cs1.
What is the InChIKey of 4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is ABKRMAWGEFRQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2S/c12-6-1-8(14)9(2-7(6)13)15-3-5-4-19-10(16-5)11(17)18/h1-2,4,15H,3H2,(H,17,18).
What are the key properties of 4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 288.25 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,5-trifluoroanilino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103249586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).