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

C17H11F2NO2S — CID 30305825

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H11F2NO2S/c18-14-7-6-12(8-15(14)19)17(21)22-9-13-10-23-16(20-13)11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyKIYIQZUOFTYGHW-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.45
Rot. Bonds4

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

(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate (PubChem CID 30305825) has the molecular formula C17H11F2NO2S and a molecular weight of 331.34 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
PubChem CID30305825
Molecular FormulaC17H11F2NO2S
Molecular Weight331.34 g/mol
Exact Mass331.05
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H11F2NO2S/c18-14-7-6-12(8-15(14)19)17(21)22-9-13-10-23-16(20-13)11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyKIYIQZUOFTYGHW-UHFFFAOYSA-N
XLogP4.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860078
(2-phenyl-1,3-thiazol-4-yl)methyl pyridine-4-carboxylate
CID 7478095
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
(2-phenyl-1,3-thiazol-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 8629207
(2-phenyl-1,3-thiazol-4-yl)methyl anthracene-9-carboxylate
CID 7786495
(2-phenyl-1,3-thiazol-4-yl)methyl 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
CID 25039325
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
CID 7789627
(2-phenyl-1,3-thiazol-4-yl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512444
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(2-fluorophenoxy)acetate
CID 23962440
(2-phenyl-1,3-thiazol-4-yl)methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2454859

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate (CID 30305825) is (2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate is O=C(OCc1csc(-c2ccccc2)n1)c1ccc(F)c(F)c1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate?
The InChIKey is KIYIQZUOFTYGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO2S/c18-14-7-6-12(8-15(14)19)17(21)22-9-13-10-23-16(20-13)11-4-2-1-3-5-11/h1-8,10H,9H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3,4-difluorobenzoate has a molecular weight of 331.34 g/mol, XLogP of 4.45, 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 3,4-difluorobenzoate is sourced from PubChem (CID 30305825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).