ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate

C21H16F3N3O2S — CID 67059764

IUPACethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cn2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
InChIInChI=1S/C21H16F3N3O2S/c1-2-29-20(28)16-12-30-18(25-16)11-27-17-10-14(21(22,23)24)8-9-15(17)19(26-27)13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3
InChIKeyIGKJXCOFFLZWIG-UHFFFAOYSA-N
MW431.44 g/mol
LogP5.40
Rot. Bonds5

About ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 67059764) has the molecular formula C21H16F3N3O2S and a molecular weight of 431.44 g/mol. Its IUPAC name is ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID67059764
Molecular FormulaC21H16F3N3O2S
Molecular Weight431.44 g/mol
Exact Mass431.09
IUPAC Nameethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cn2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
InChIInChI=1S/C21H16F3N3O2S/c1-2-29-20(28)16-12-30-18(25-16)11-27-17-10-14(21(22,23)24)8-9-15(17)19(26-27)13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3
InChIKeyIGKJXCOFFLZWIG-UHFFFAOYSA-N
XLogP5.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate
CID 67059782
ethyl 5-phenyl-2-[4-(trifluoromethyl)phenyl]triazole-4-carboxylate
CID 59645334
ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422462
5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid
CID 66939718
ethyl 2-(5-methyl-1,4-diphenylimidazol-2-yl)-1,3-thiazole-4-carboxylate
CID 72543869
ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786399
ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786334
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
ethyl 2-[[(2-amino-2-phenylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
CID 120596964
ethyl 2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazole-4-carboxylate
CID 99816625
ethyl 2-[(4-methyl-2-oxo-1-pyridinyl)methyl]-1,3-thiazole-4-carboxylate
CID 75366606
ethyl 1-benzyl-3-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 59986502

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate (CID 67059764) is ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Cn2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1.
What is the InChIKey of ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IGKJXCOFFLZWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S/c1-2-29-20(28)16-12-30-18(25-16)11-27-17-10-14(21(22,23)24)8-9-15(17)19(26-27)13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3.
What are the key properties of ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 431.44 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67059764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).