(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate

C18H10F6N2O2S — CID 18291551

IUPAC(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(OCc1csc(-c2ccccn2)n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H10F6N2O2S/c19-17(20,21)11-5-10(6-12(7-11)18(22,23)24)16(27)28-8-13-9-29-15(26-13)14-3-1-2-4-25-14/h1-7,9H,8H2
InChIKeyBRNDGSZYFHZANN-UHFFFAOYSA-N
MW432.35 g/mol
LogP5.60
Rot. Bonds4

About (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate

(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate (PubChem CID 18291551) has the molecular formula C18H10F6N2O2S and a molecular weight of 432.35 g/mol. Its IUPAC name is (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate
PubChem CID18291551
Molecular FormulaC18H10F6N2O2S
Molecular Weight432.35 g/mol
Exact Mass432.04
IUPAC Name(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(OCc1csc(-c2ccccn2)n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H10F6N2O2S/c19-17(20,21)11-5-10(6-12(7-11)18(22,23)24)16(27)28-8-13-9-29-15(26-13)14-3-1-2-4-25-14/h1-7,9H,8H2
InChIKeyBRNDGSZYFHZANN-UHFFFAOYSA-N
XLogP5.60
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860078
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate
CID 42489484
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 38242945
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(2-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 86846496
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 25313151
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-pyrazol-1-ylbenzoate
CID 86826373
2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26193084
methyl 3-methoxy-4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]benzoate
CID 30786002
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 42487190
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
(2-phenyl-1,3-thiazol-4-yl)methyl pyridine-4-carboxylate
CID 7478095
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 30760630

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate (CID 18291551) is (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate is O=C(OCc1csc(-c2ccccn2)n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is BRNDGSZYFHZANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N2O2S/c19-17(20,21)11-5-10(6-12(7-11)18(22,23)24)16(27)28-8-13-9-29-15(26-13)14-3-1-2-4-25-14/h1-7,9H,8H2.
What are the key properties of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate?
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 432.35 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 18291551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).