methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate

C12H10F3N3O2S — CID 82793400

IUPACmethyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(C(F)(F)F)nc2)sc1C
InChIInChI=1S/C12H10F3N3O2S/c1-6-9(10(19)20-2)18-11(21-6)17-7-3-4-8(16-5-7)12(13,14)15/h3-5H,1-2H3,(H,17,18)
InChIKeyMDUFDASVAYLMQA-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.40
Rot. Bonds3

About methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate

methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 82793400) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID82793400
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Namemethyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(C(F)(F)F)nc2)sc1C
InChIInChI=1S/C12H10F3N3O2S/c1-6-9(10(19)20-2)18-11(21-6)17-7-3-4-8(16-5-7)12(13,14)15/h3-5H,1-2H3,(H,17,18)
InChIKeyMDUFDASVAYLMQA-UHFFFAOYSA-N
XLogP3.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(6-ethoxy-3-pyridinyl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115424867
methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
CID 115423111
methyl 5-acetyl-2-[(6-methyl-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 106697935
methyl 2-(4-bromo-3-iodoanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 114261659
ethyl 2-(4-ethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 893133
methyl 2-(3-ethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423276
methyl 2-(2,6-dibromo-4-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422975
2-bromo-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 114329026
methyl 5-acetyl-2-(4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696803
methyl 2-(2-bromoanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423233
ethyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
CID 116526375
ethyl 2-(4-bromo-3-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526915

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate (CID 82793400) is methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Nc2ccc(C(F)(F)F)nc2)sc1C.
What is the InChIKey of methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is MDUFDASVAYLMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-6-9(10(19)20-2)18-11(21-6)17-7-3-4-8(16-5-7)12(13,14)15/h3-5H,1-2H3,(H,17,18).
What are the key properties of methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 317.29 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 82793400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).