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

C8H7F3N2O3S — CID 60871360

IUPAC3-methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CC(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H7F3N2O3S/c1-3-5(7(15)16)6(17-13-3)12-4(14)2-8(9,10)11/h2H2,1H3,(H,12,14)(H,15,16)
InChIKeyDTGUYNROYFDOLA-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.04
Rot. Bonds3

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

3-methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 60871360) has the molecular formula C8H7F3N2O3S and a molecular weight of 268.22 g/mol. Its IUPAC name is 3-methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID60871360
Molecular FormulaC8H7F3N2O3S
Molecular Weight268.22 g/mol
Exact Mass268.01
IUPAC Name3-methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CC(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H7F3N2O3S/c1-3-5(7(15)16)6(17-13-3)12-4(14)2-8(9,10)11/h2H2,1H3,(H,12,14)(H,15,16)
InChIKeyDTGUYNROYFDOLA-UHFFFAOYSA-N
XLogP2.04
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
Ethyl 5-acetamido-3-methyl-1,2-thiazole-4-carboxylate
CID 17164247
3-Methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid
CID 60870139
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
3-Methyl-5-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79397796
3-Methyl-5-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79397901
3-Methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid
CID 79401911
3-Methyl-5-[methyl(trifluoromethylsulfonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402110

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid (CID 60871360) is 3-methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)CC(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is DTGUYNROYFDOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3S/c1-3-5(7(15)16)6(17-13-3)12-4(14)2-8(9,10)11/h2H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 3-methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60871360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).