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

C10H13F3N2O2S — CID 115522987

IUPAC3-methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H13F3N2O2S/c1-6-7(9(16)17)8(18-15-6)14-5-3-2-4-10(11,12)13/h14H,2-5H2,1H3,(H,16,17)
InChIKeyYJDYPSUDDNQWIC-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.29
Rot. Bonds6

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

3-methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 115522987) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID115522987
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name3-methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCCCC(F)(F)F)c1C(=O)O
InChIInChI=1S/C10H13F3N2O2S/c1-6-7(9(16)17)8(18-15-6)14-5-3-2-4-10(11,12)13/h14H,2-5H2,1H3,(H,16,17)
InChIKeyYJDYPSUDDNQWIC-UHFFFAOYSA-N
XLogP3.29
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.29
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

3-Methyl-5-(methylamino)-1,2-thiazole-4-carboxylic acid
CID 7131140
5-((2-(Diethylamino)acetyl)amino)-3-methyl-4-isothiazolecarboxylic acid
CID 39079
5-(Cyclopropylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 16768470
3-Methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid
CID 60870139
3-Methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid
CID 60871360
3-Methyl-5-(2,2,2-trifluoroacetamido)isothiazole-4-carboxylic acid
CID 61000808
3-Methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid
CID 61170792
3-Methyl-5-(4,4,4-trifluorobutanoylamino)-1,2-thiazole-4-carboxylic acid
CID 65711502
Ethyl 3-methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylate
CID 79363508
Ethyl 3-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-carboxylate
CID 79363581
Ethyl 3-methyl-5-(2,2,2-trifluoroethylamino)-1,2-thiazole-4-carboxylate
CID 79376265
3-Methyl-5-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79397901

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid (CID 115522987) is 3-methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid is Cc1nsc(NCCCCC(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is YJDYPSUDDNQWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-6-7(9(16)17)8(18-15-6)14-5-3-2-4-10(11,12)13/h14H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 282.29 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 115522987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).