2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid

C12H9F3N2O2S — CID 80571494

IUPAC2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)8-4-2-1-3-7(8)5-16-11-17-6-9(20-11)10(18)19/h1-4,6H,5H2,(H,16,17)(H,18,19)
InChIKeyYDXKEXSCVUAAPL-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.47
Rot. Bonds4

About 2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid

2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80571494) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID80571494
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)8-4-2-1-3-7(8)5-16-11-17-6-9(20-11)10(18)19/h1-4,6H,5H2,(H,16,17)(H,18,19)
InChIKeyYDXKEXSCVUAAPL-UHFFFAOYSA-N
XLogP3.47
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylic acid
CID 80570658
5-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-4-carboxylic acid
CID 115424282
2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571876
5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 64624741
[2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 142615628
6-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-2-carboxylic acid
CID 62879966
2-(3-phenylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 80572360
2-[(6-methyl-2-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571425
2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid
CID 80571029
methyl 2-(quinolin-8-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 81435793
2-[(1,3-dimethylpyrazol-4-yl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 112672179
2-(2-aminoethylamino)-1,3-thiazole-5-carboxylic acid
CID 130569064

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid (CID 80571494) is 2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(NCc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is YDXKEXSCVUAAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)8-4-2-1-3-7(8)5-16-11-17-6-9(20-11)10(18)19/h1-4,6H,5H2,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid?
2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 302.28 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80571494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).