ethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C22H22F3N3O3S — CID 73352098

IUPACethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C22H22F3N3O3S/c1-5-30-19(29)16-17(22(23,24)25)28-20(32-16)27-14-10-8-12-26-18(14)31-15-11-7-6-9-13(15)21(2,3)4/h6-12H,5H2,1-4H3,(H,27,28)
InChIKeyYZTFZFZGNMASQK-UHFFFAOYSA-N
MW465.50 g/mol
LogP6.57
Rot. Bonds6

About ethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 73352098) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is ethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID73352098
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Nameethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C22H22F3N3O3S/c1-5-30-19(29)16-17(22(23,24)25)28-20(32-16)27-14-10-8-12-26-18(14)31-15-11-7-6-9-13(15)21(2,3)4/h6-12H,5H2,1-4H3,(H,27,28)
InChIKeyYZTFZFZGNMASQK-UHFFFAOYSA-N
XLogP6.57
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 73352098) is ethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is YZTFZFZGNMASQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-5-30-19(29)16-17(22(23,24)25)28-20(32-16)27-14-10-8-12-26-18(14)31-15-11-7-6-9-13(15)21(2,3)4/h6-12H,5H2,1-4H3,(H,27,28).
What are the key properties of ethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 465.50 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 73352098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).