5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid

C12H7F3N2O3S — CID 106697529

IUPAC5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(Nc2cc(F)c(F)c(F)c2)nc1C(=O)O
InChIInChI=1S/C12H7F3N2O3S/c1-4(18)10-9(11(19)20)17-12(21-10)16-5-2-6(13)8(15)7(14)3-5/h2-3H,1H3,(H,16,17)(H,19,20)
InChIKeyAOJQPWGSPSQMRV-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.20
Rot. Bonds4

About 5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid

5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 106697529) has the molecular formula C12H7F3N2O3S and a molecular weight of 316.26 g/mol. Its IUPAC name is 5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID106697529
Molecular FormulaC12H7F3N2O3S
Molecular Weight316.26 g/mol
Exact Mass316.01
IUPAC Name5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(Nc2cc(F)c(F)c(F)c2)nc1C(=O)O
InChIInChI=1S/C12H7F3N2O3S/c1-4(18)10-9(11(19)20)17-12(21-10)16-5-2-6(13)8(15)7(14)3-5/h2-3H,1H3,(H,16,17)(H,19,20)
InChIKeyAOJQPWGSPSQMRV-UHFFFAOYSA-N
XLogP3.20
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 107580557
5-acetyl-2-(4-bromo-3,5-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 107580542
5-acetyl-2-(3-methylsulfanylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696714
5-acetyl-2-(5-bromo-4-fluoro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 107590464
5-acetyl-2-(2,4,6-trimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696709
5-acetyl-2-(2-bromo-6-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 107604321
5-acetyl-2-(2,4-dichloroanilino)-1,3-thiazole-4-carboxylic acid
CID 106696737
methyl 5-acetyl-2-(3-fluoro-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 106696831
5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696876
5-acetyl-2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 106697969
2-(3,5-difluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306662
methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106698059

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid (CID 106697529) is 5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(Nc2cc(F)c(F)c(F)c2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is AOJQPWGSPSQMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O3S/c1-4(18)10-9(11(19)20)17-12(21-10)16-5-2-6(13)8(15)7(14)3-5/h2-3H,1H3,(H,16,17)(H,19,20).
What are the key properties of 5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 316.26 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3,4,5-trifluoroanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).