4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid

C11H5F5N2O2S — CID 115565223

IUPAC4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2c(F)c(F)c(F)c(F)c2F)sc1C(=O)O
InChIInChI=1S/C11H5F5N2O2S/c1-2-9(10(19)20)21-11(17-2)18-8-6(15)4(13)3(12)5(14)7(8)16/h1H3,(H,17,18)(H,19,20)
InChIKeyIGVHUKMVTVKJMC-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.59
Rot. Bonds3

About 4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid

4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid (PubChem CID 115565223) has the molecular formula C11H5F5N2O2S and a molecular weight of 324.23 g/mol. Its IUPAC name is 4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid
PubChem CID115565223
Molecular FormulaC11H5F5N2O2S
Molecular Weight324.23 g/mol
Exact Mass324.00
IUPAC Name4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2c(F)c(F)c(F)c(F)c2F)sc1C(=O)O
InChIInChI=1S/C11H5F5N2O2S/c1-2-9(10(19)20)21-11(17-2)18-8-6(15)4(13)3(12)5(14)7(8)16/h1H3,(H,17,18)(H,19,20)
InChIKeyIGVHUKMVTVKJMC-UHFFFAOYSA-N
XLogP3.59
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(2,4,6-trimethylanilino)-1,3-thiazole-5-carboxylic acid
CID 9154510
2-(2,6-dichloro-3-methylanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569552
2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 104781919
2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570556
2-(carboxyoxyamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 141096674
2-[4-fluoro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80568805
4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid
CID 75176671
2-(2,5-dimethylanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 1132750
4-methyl-2-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 80570340
4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid
CID 80569518
2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569590
4-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid
CID 80568831

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid (CID 115565223) is 4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2c(F)c(F)c(F)c(F)c2F)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is IGVHUKMVTVKJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F5N2O2S/c1-2-9(10(19)20)21-11(17-2)18-8-6(15)4(13)3(12)5(14)7(8)16/h1H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid?
4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 324.23 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,3,4,5,6-pentafluoroanilino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115565223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).