(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate

C18H12F3NO2S — CID 7860078

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3NO2S/c19-18(20,21)14-8-4-7-13(9-14)17(23)24-10-15-11-25-16(22-15)12-5-2-1-3-6-12/h1-9,11H,10H2
InChIKeyLEZCDTOGHOVXAK-UHFFFAOYSA-N
MW363.36 g/mol
LogP5.19
Rot. Bonds4

About (2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate (PubChem CID 7860078) has the molecular formula C18H12F3NO2S and a molecular weight of 363.36 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
PubChem CID7860078
Molecular FormulaC18H12F3NO2S
Molecular Weight363.36 g/mol
Exact Mass363.05
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3NO2S/c19-18(20,21)14-8-4-7-13(9-14)17(23)24-10-15-11-25-16(22-15)12-5-2-1-3-6-12/h1-9,11H,10H2
InChIKeyLEZCDTOGHOVXAK-UHFFFAOYSA-N
XLogP5.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.36
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
CID 30305825
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate
CID 18291551
(2-phenyl-1,3-thiazol-4-yl)methyl pyridine-4-carboxylate
CID 7478095
[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 71780646
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
CID 53353917
(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(2-chlorophenyl)sulfamoyl]benzoate
CID 25038213
(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25039398
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate
CID 7786495
ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 12953395

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate (CID 7860078) is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate is O=C(OCc1csc(-c2ccccc2)n1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate?
The InChIKey is LEZCDTOGHOVXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO2S/c19-18(20,21)14-8-4-7-13(9-14)17(23)24-10-15-11-25-16(22-15)12-5-2-1-3-6-12/h1-9,11H,10H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate has a molecular weight of 363.36 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 7860078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).