(2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate

C11H6F3N3O3S — CID 118468556

IUPAC(2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate
SMILESCc1ncc(-c2cnc(C(=O)OC(=O)C(F)(F)F)s2)cn1
InChIInChI=1S/C11H6F3N3O3S/c1-5-15-2-6(3-16-5)7-4-17-8(21-7)9(18)20-10(19)11(12,13)14/h2-4H,1H3
InChIKeyWRDVDMGPYTZOJR-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.15
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate

(2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate (PubChem CID 118468556) has the molecular formula C11H6F3N3O3S and a molecular weight of 317.25 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate
PubChem CID118468556
Molecular FormulaC11H6F3N3O3S
Molecular Weight317.25 g/mol
Exact Mass317.01
IUPAC Name(2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate
SMILESCc1ncc(-c2cnc(C(=O)OC(=O)C(F)(F)F)s2)cn1
InChIInChI=1S/C11H6F3N3O3S/c1-5-15-2-6(3-16-5)7-4-17-8(21-7)9(18)20-10(19)11(12,13)14/h2-4H,1H3
InChIKeyWRDVDMGPYTZOJR-UHFFFAOYSA-N
XLogP2.15
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate (CID 118468556) is (2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate is Cc1ncc(-c2cnc(C(=O)OC(=O)C(F)(F)F)s2)cn1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate?
The InChIKey is WRDVDMGPYTZOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3O3S/c1-5-15-2-6(3-16-5)7-4-17-8(21-7)9(18)20-10(19)11(12,13)14/h2-4H,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate?
(2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate has a molecular weight of 317.25 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 118468556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).