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

C20H12F3N3O2S — CID 18202610

IUPAC[3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)c1nccnc1-c1nc2ccccc2s1
InChIInChI=1S/C20H12F3N3O2S/c21-20(22,23)13-5-3-4-12(10-13)11-28-19(27)17-16(24-8-9-25-17)18-26-14-6-1-2-7-15(14)29-18/h1-10H,11H2
InChIKeyOAVBEMMYJLPWLC-UHFFFAOYSA-N
MW415.40 g/mol
LogP5.13
Rot. Bonds4

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

[3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate (PubChem CID 18202610) has the molecular formula C20H12F3N3O2S and a molecular weight of 415.40 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
PubChem CID18202610
Molecular FormulaC20H12F3N3O2S
Molecular Weight415.40 g/mol
Exact Mass415.06
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)c1nccnc1-c1nc2ccccc2s1
InChIInChI=1S/C20H12F3N3O2S/c21-20(22,23)13-5-3-4-12(10-13)11-28-19(27)17-16(24-8-9-25-17)18-26-14-6-1-2-7-15(14)29-18/h1-10H,11H2
InChIKeyOAVBEMMYJLPWLC-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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Related Compounds

(4-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 166220972
[2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 8003100
(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 9043335
[3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate
CID 61315831
[3-(trifluoromethyl)phenyl]methyl 2-(1H-pyrazol-5-yl)acetate
CID 75455906
3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide
CID 24676182
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46381159
1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 33167619
[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3545378
3-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]pyrazine-2-carboxamide
CID 9489392
N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 44622569

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate (CID 18202610) is [3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate is O=C(OCc1cccc(C(F)(F)F)c1)c1nccnc1-c1nc2ccccc2s1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The InChIKey is OAVBEMMYJLPWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O2S/c21-20(22,23)13-5-3-4-12(10-13)11-28-19(27)17-16(24-8-9-25-17)18-26-14-6-1-2-7-15(14)29-18/h1-10H,11H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
[3-(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 [3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 18202610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).