tert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate

C18H17N3O2S — CID 59252449

IUPACtert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(-c2cnc(-c3ccccc3)nc2)n1
InChIInChI=1S/C18H17N3O2S/c1-18(2,3)23-17(22)14-11-24-16(21-14)13-9-19-15(20-10-13)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyZNWYFZLRJOJJAM-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.22
Rot. Bonds3

About tert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate

tert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate (PubChem CID 59252449) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is tert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate
PubChem CID59252449
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Nametert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(-c2cnc(-c3ccccc3)nc2)n1
InChIInChI=1S/C18H17N3O2S/c1-18(2,3)23-17(22)14-11-24-16(21-14)13-9-19-15(20-10-13)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyZNWYFZLRJOJJAM-UHFFFAOYSA-N
XLogP4.22
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate (CID 59252449) is tert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)c1csc(-c2cnc(-c3ccccc3)nc2)n1.
What is the InChIKey of tert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZNWYFZLRJOJJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-18(2,3)23-17(22)14-11-24-16(21-14)13-9-19-15(20-10-13)12-7-5-4-6-8-12/h4-11H,1-3H3.
What are the key properties of tert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate?
tert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-phenylpyrimidin-5-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59252449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).