ethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate

C19H14F3NO2S — CID 134908004

IUPACethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)c1snc(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C19H14F3NO2S/c1-2-25-18(24)17-15(12-7-4-3-5-8-12)16(23-26-17)13-9-6-10-14(11-13)19(20,21)22/h3-11H,2H2,1H3
InChIKeyKPQOIHBGVWDGCW-UHFFFAOYSA-N
MW377.39 g/mol
LogP5.67
Rot. Bonds4

About ethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate

ethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate (PubChem CID 134908004) has the molecular formula C19H14F3NO2S and a molecular weight of 377.39 g/mol. Its IUPAC name is ethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
PubChem CID134908004
Molecular FormulaC19H14F3NO2S
Molecular Weight377.39 g/mol
Exact Mass377.07
IUPAC Nameethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)c1snc(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C19H14F3NO2S/c1-2-25-18(24)17-15(12-7-4-3-5-8-12)16(23-26-17)13-9-6-10-14(11-13)19(20,21)22/h3-11H,2H2,1H3
InChIKeyKPQOIHBGVWDGCW-UHFFFAOYSA-N
XLogP5.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.39
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-amino-3-(4-fluorophenyl)-1,2-thiazole-5-carboxylate
CID 647033
Methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
CID 13073199
Dimethyl 3-phenylisothiazole-4,5-dicarboxylate
CID 11033155
Dimethyl 3-(2-fluorophenyl)-1,2-thiazole-4,5-dicarboxylate
CID 12437408
Ethyl 5-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate
CID 12437484
Methyl 4-chloro-3-(3-fluorophenyl)-1,2-thiazole-5-carboxylate
CID 85834642
Ethyl 3-phenylisothiazole-5-carboxylate
CID 11195656
Dimethyl 3-(m-Tolyl)-4,5-Isothiazoledicarboxylate
CID 12437411
Methyl 3-phenyl-1,2-thiazole-5-carboxylate
CID 13723255
Dimethyl 3-(alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3,5-Xylyl)-4,5-Isothiazoledicarboxylate
CID 12437420
Ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate
CID 12437474
Ethyl 3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-4-carboxylate
CID 12437477

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate (CID 134908004) is ethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate is CCOC(=O)c1snc(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of ethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The InChIKey is KPQOIHBGVWDGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO2S/c1-2-25-18(24)17-15(12-7-4-3-5-8-12)16(23-26-17)13-9-6-10-14(11-13)19(20,21)22/h3-11H,2H2,1H3.
What are the key properties of ethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
ethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate has a molecular weight of 377.39 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 134908004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).