[4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate

C20H12F3N3O2S — CID 24521652

IUPAC[4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)c1nccnc1-c1nc2ccccc2s1
InChIInChI=1S/C20H12F3N3O2S/c21-20(22,23)13-7-5-12(6-8-13)11-28-19(27)17-16(24-9-10-25-17)18-26-14-3-1-2-4-15(14)29-18/h1-10H,11H2
InChIKeyURBRGRNISXJRBB-UHFFFAOYSA-N
MW415.40 g/mol
LogP5.13
Rot. Bonds4

About [4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate

[4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate (PubChem CID 24521652) has the molecular formula C20H12F3N3O2S and a molecular weight of 415.40 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
PubChem CID24521652
Molecular FormulaC20H12F3N3O2S
Molecular Weight415.40 g/mol
Exact Mass415.06
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)c1nccnc1-c1nc2ccccc2s1
InChIInChI=1S/C20H12F3N3O2S/c21-20(22,23)13-7-5-12(6-8-13)11-28-19(27)17-16(24-9-10-25-17)18-26-14-3-1-2-4-15(14)29-18/h1-10H,11H2
InChIKeyURBRGRNISXJRBB-UHFFFAOYSA-N
XLogP5.13
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate (CID 24521652) is [4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate is O=C(OCc1ccc(C(F)(F)F)cc1)c1nccnc1-c1nc2ccccc2s1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The InChIKey is URBRGRNISXJRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O2S/c21-20(22,23)13-7-5-12(6-8-13)11-28-19(27)17-16(24-9-10-25-17)18-26-14-3-1-2-4-15(14)29-18/h1-10H,11H2.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
[4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate has a molecular weight of 415.40 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 24521652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).