2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C9H11F3N2O2S — CID 19616611

IUPAC2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCCNc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C9H11F3N2O2S/c1-2-3-4-13-8-14-6(9(10,11)12)5(17-8)7(15)16/h2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyJGOHIIAYFYGFHL-UHFFFAOYSA-N
MW268.26 g/mol
LogP3.07
Rot. Bonds5

About 2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 19616611) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID19616611
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCCNc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C9H11F3N2O2S/c1-2-3-4-13-8-14-6(9(10,11)12)5(17-8)7(15)16/h2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyJGOHIIAYFYGFHL-UHFFFAOYSA-N
XLogP3.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4-(trifluoromethyl)thiazole-5-carboxylic acid
CID 2735963
2-Amino-4-methyl-thiazole-5-carboxylic acid
CID 832243
2-(Cyclopropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22411062
4-Methyl-2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 742073
2-(Dimethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 23509747
Ethyl 2-(methylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 53396430
2-Acetylamino-4-methyl-thiazole-5-carboxylic acid
CID 856840
2-(Ethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 1132724
Ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)-5-thiazolecarboxylate
CID 7174220
Ethyl 2-(isopropylamino)-4-(trifluoromethyl)thiazole-5-carboxylate
CID 7174201
Ethyl 4-methyl-2-(propylamino)-1,3-thiazole-5-carboxylate
CID 7174217
Ethyl 2-[(2-methoxyethyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 17026118

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 19616611) is 2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CCCCNc1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is JGOHIIAYFYGFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-2-3-4-13-8-14-6(9(10,11)12)5(17-8)7(15)16/h2-4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 268.26 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19616611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).