5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid

C9H9F3N2O3S — CID 114267509

IUPAC5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)c1cnc(C(=O)O)s1
InChIInChI=1S/C9H9F3N2O3S/c1-2-14(4-9(10,11)12)7(15)5-3-13-6(18-5)8(16)17/h3H,2,4H2,1H3,(H,16,17)
InChIKeyFCNYLJDPIUALQX-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.87
Rot. Bonds4

About 5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid

5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 114267509) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
PubChem CID114267509
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)c1cnc(C(=O)O)s1
InChIInChI=1S/C9H9F3N2O3S/c1-2-14(4-9(10,11)12)7(15)5-3-13-6(18-5)8(16)17/h3H,2,4H2,1H3,(H,16,17)
InChIKeyFCNYLJDPIUALQX-UHFFFAOYSA-N
XLogP1.87
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Cobicistat metabolite M2-1
CID 53694701
5-[4-(Trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid
CID 126739508
Ethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 126739546
N,N-dimethyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 146566058
N,N-dimethyl-2-(1,1,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 146566059
N,N-dimethyl-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 162458078
2-[(2-Methyl-1,3-thiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257702
2-ethyl-N-methyl-N-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carboxamide
CID 86847597
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 103915379
N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 103915432
2-[(2-Methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 108041042
2-[1,3-Thiazole-5-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 108041043

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid (CID 114267509) is 5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid is CCN(CC(F)(F)F)C(=O)c1cnc(C(=O)O)s1.
What is the InChIKey of 5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is FCNYLJDPIUALQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-2-14(4-9(10,11)12)7(15)5-3-13-6(18-5)8(16)17/h3H,2,4H2,1H3,(H,16,17).
What are the key properties of 5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid?
5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 282.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 114267509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).