ethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate

C19H14F3NO3S — CID 11486197

IUPACethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1
InChIInChI=1S/C19H14F3NO3S/c1-2-25-18(24)17-23-15(11-27-17)13-7-5-6-12(10-13)14-8-3-4-9-16(14)26-19(20,21)22/h3-11H,2H2,1H3
InChIKeyZRKXOGLTIFRCMN-UHFFFAOYSA-N
MW393.39 g/mol
LogP5.55
Rot. Bonds5

About ethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate

ethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate (PubChem CID 11486197) has the molecular formula C19H14F3NO3S and a molecular weight of 393.39 g/mol. Its IUPAC name is ethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate
PubChem CID11486197
Molecular FormulaC19H14F3NO3S
Molecular Weight393.39 g/mol
Exact Mass393.06
IUPAC Nameethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1
InChIInChI=1S/C19H14F3NO3S/c1-2-25-18(24)17-23-15(11-27-17)13-7-5-6-12(10-13)14-8-3-4-9-16(14)26-19(20,21)22/h3-11H,2H2,1H3
InChIKeyZRKXOGLTIFRCMN-UHFFFAOYSA-N
XLogP5.55
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.39
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate (CID 11486197) is ethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1.
What is the InChIKey of ethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate?
The InChIKey is ZRKXOGLTIFRCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3S/c1-2-25-18(24)17-23-15(11-27-17)13-7-5-6-12(10-13)14-8-3-4-9-16(14)26-19(20,21)22/h3-11H,2H2,1H3.
What are the key properties of ethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate has a molecular weight of 393.39 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 11486197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).