[2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate

C20H13FN4O3S — CID 8003100

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1nccnc1-c1nc2ccccc2s1)Nc1ccc(F)cc1
InChIInChI=1S/C20H13FN4O3S/c21-12-5-7-13(8-6-12)24-16(26)11-28-20(27)18-17(22-9-10-23-18)19-25-14-3-1-2-4-15(14)29-19/h1-10H,11H2,(H,24,26)
InChIKeyLFSYNGBKHFEOAE-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.69
Rot. Bonds5

About [2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate

[2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate (PubChem CID 8003100) has the molecular formula C20H13FN4O3S and a molecular weight of 408.41 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
PubChem CID8003100
Molecular FormulaC20H13FN4O3S
Molecular Weight408.41 g/mol
Exact Mass408.07
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1nccnc1-c1nc2ccccc2s1)Nc1ccc(F)cc1
InChIInChI=1S/C20H13FN4O3S/c21-12-5-7-13(8-6-12)24-16(26)11-28-20(27)18-17(22-9-10-23-18)19-25-14-3-1-2-4-15(14)29-19/h1-10H,11H2,(H,24,26)
InChIKeyLFSYNGBKHFEOAE-UHFFFAOYSA-N
XLogP3.69
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823440
[3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 18202610
(4-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 166220972
3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 24560597
[2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2441014
[2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 167928208
[2-(4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2428739
(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 9043335
3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide
CID 24676182
3-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]pyrazine-2-carboxamide
CID 9489392
[2-(4-fluoroanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721000
[2-(4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985770

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate (CID 8003100) is [2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate is O=C(COC(=O)c1nccnc1-c1nc2ccccc2s1)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The InChIKey is LFSYNGBKHFEOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O3S/c21-12-5-7-13(8-6-12)24-16(26)11-28-20(27)18-17(22-9-10-23-18)19-25-14-3-1-2-4-15(14)29-19/h1-10H,11H2,(H,24,26).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
[2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 8003100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).