(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate

C17H11N3O2S — CID 42489484

IUPAC(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCc2csc(-c3ccccn3)n2)cc1
InChIInChI=1S/C17H11N3O2S/c18-9-12-4-6-13(7-5-12)17(21)22-10-14-11-23-16(20-14)15-3-1-2-8-19-15/h1-8,11H,10H2
InChIKeyDZKHHYSDTNBGBZ-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.43
Rot. Bonds4

About (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate

(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate (PubChem CID 42489484) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate.

Molecular Properties

Compound Name(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate
PubChem CID42489484
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCc2csc(-c3ccccn3)n2)cc1
InChIInChI=1S/C17H11N3O2S/c18-9-12-4-6-13(7-5-12)17(21)22-10-14-11-23-16(20-14)15-3-1-2-8-19-15/h1-8,11H,10H2
InChIKeyDZKHHYSDTNBGBZ-UHFFFAOYSA-N
XLogP3.43
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate
CID 18291551
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 38242945
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161
(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-(2-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 86846496
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-pyrazol-1-ylbenzoate
CID 86826373
(4-cyano-2-methoxyphenyl) 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16560789
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 pyridine-4-carboxylate
CID 7478095
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 30760630
2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylamino]benzonitrile
CID 43234404

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate?
The IUPAC name of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate (CID 42489484) is (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate.
What is the SMILES notation for (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate?
The canonical SMILES for (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate is N#Cc1ccc(C(=O)OCc2csc(-c3ccccn3)n2)cc1.
What is the InChIKey of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate?
The InChIKey is DZKHHYSDTNBGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c18-9-12-4-6-13(7-5-12)17(21)22-10-14-11-23-16(20-14)15-3-1-2-8-19-15/h1-8,11H,10H2.
What are the key properties of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate?
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate has a molecular weight of 321.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate is sourced from PubChem (CID 42489484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).