4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid

C11H13F3N2O3S2 — CID 120537593

IUPAC4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(C)NC(=O)CSCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C11H13F3N2O3S2/c1-5-8(10(18)19)21-9(16-5)6(2)15-7(17)3-20-4-11(12,13)14/h6H,3-4H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyZPAIOHHYUSYAHT-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.62
Rot. Bonds6

About 4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 120537593) has the molecular formula C11H13F3N2O3S2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID120537593
Molecular FormulaC11H13F3N2O3S2
Molecular Weight342.36 g/mol
Exact Mass342.03
IUPAC Name4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(C)NC(=O)CSCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C11H13F3N2O3S2/c1-5-8(10(18)19)21-9(16-5)6(2)15-7(17)3-20-4-11(12,13)14/h6H,3-4H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyZPAIOHHYUSYAHT-UHFFFAOYSA-N
XLogP2.62
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 166430459
4-methyl-2-[1-[(3-methylpyridine-2-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 120537651
2-[1-[(1,2-dimethylpyrrole-3-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 138057892
4-methyl-2-[1-[(2-methylbenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 75518239
4-methyl-2-[1-(4-naphthalen-2-ylbutanoylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 120537665
2-[1-[[4-(dimethylcarbamoyl)benzoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 120537583
2-[1-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 120537730
2-[1-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82024576
4-methyl-2-[1-[(3-methyl-5-nitrobenzoyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 120689835
2-[1-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 120689808
2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 120537627
2-[1-(1H-indole-5-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 86784879

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid (CID 120537593) is 4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(C(C)NC(=O)CSCC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZPAIOHHYUSYAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S2/c1-5-8(10(18)19)21-9(16-5)6(2)15-7(17)3-20-4-11(12,13)14/h6H,3-4H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 120537593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).