ethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate

C25H20F2N2O3S — CID 118732524

IUPACethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2c(F)cc(-c3cccc(OC)c3)cc2F)nc1-c1ccccc1
InChIInChI=1S/C25H20F2N2O3S/c1-3-32-24(30)23-21(15-8-5-4-6-9-15)28-25(33-23)29-22-19(26)13-17(14-20(22)27)16-10-7-11-18(12-16)31-2/h4-14H,3H2,1-2H3,(H,28,29)
InChIKeyXGHPILKTRRHOFN-UHFFFAOYSA-N
MW466.51 g/mol
LogP6.68
Rot. Bonds7

About ethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 118732524) has the molecular formula C25H20F2N2O3S and a molecular weight of 466.51 g/mol. Its IUPAC name is ethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID118732524
Molecular FormulaC25H20F2N2O3S
Molecular Weight466.51 g/mol
Exact Mass466.12
IUPAC Nameethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2c(F)cc(-c3cccc(OC)c3)cc2F)nc1-c1ccccc1
InChIInChI=1S/C25H20F2N2O3S/c1-3-32-24(30)23-21(15-8-5-4-6-9-15)28-25(33-23)29-22-19(26)13-17(14-20(22)27)16-10-7-11-18(12-16)31-2/h4-14H,3H2,1-2H3,(H,28,29)
InChIKeyXGHPILKTRRHOFN-UHFFFAOYSA-N
XLogP6.68
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 118732524) is ethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2c(F)cc(-c3cccc(OC)c3)cc2F)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is XGHPILKTRRHOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3S/c1-3-32-24(30)23-21(15-8-5-4-6-9-15)28-25(33-23)29-22-19(26)13-17(14-20(22)27)16-10-7-11-18(12-16)31-2/h4-14H,3H2,1-2H3,(H,28,29).
What are the key properties of ethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 466.51 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-difluoro-4-(3-methoxyphenyl)anilino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118732524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).