ethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate

C22H20F2N4O2S — CID 146216721

IUPACethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1scnc1CN(C)c1c(F)cc(-c2cccc3nn(C)cc23)cc1F
InChIInChI=1S/C22H20F2N4O2S/c1-4-30-22(29)21-19(25-12-31-21)11-27(2)20-16(23)8-13(9-17(20)24)14-6-5-7-18-15(14)10-28(3)26-18/h5-10,12H,4,11H2,1-3H3
InChIKeyUNSLASFRVQIRNK-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.79
Rot. Bonds6

About ethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate

ethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate (PubChem CID 146216721) has the molecular formula C22H20F2N4O2S and a molecular weight of 442.49 g/mol. Its IUPAC name is ethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate
PubChem CID146216721
Molecular FormulaC22H20F2N4O2S
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC Nameethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1scnc1CN(C)c1c(F)cc(-c2cccc3nn(C)cc23)cc1F
InChIInChI=1S/C22H20F2N4O2S/c1-4-30-22(29)21-19(25-12-31-21)11-27(2)20-16(23)8-13(9-17(20)24)14-6-5-7-18-15(14)10-28(3)26-18/h5-10,12H,4,11H2,1-3H3
InChIKeyUNSLASFRVQIRNK-UHFFFAOYSA-N
XLogP4.79
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate (CID 146216721) is ethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1scnc1CN(C)c1c(F)cc(-c2cccc3nn(C)cc23)cc1F.
What is the InChIKey of ethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is UNSLASFRVQIRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2S/c1-4-30-22(29)21-19(25-12-31-21)11-27(2)20-16(23)8-13(9-17(20)24)14-6-5-7-18-15(14)10-28(3)26-18/h5-10,12H,4,11H2,1-3H3.
What are the key properties of ethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate?
ethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 146216721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).