(3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate

C20H14FN3O3S — CID 18202613

IUPAC(3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
SMILESCOc1ccc(COC(=O)c2nccnc2-c2nc3ccccc3s2)cc1F
InChIInChI=1S/C20H14FN3O3S/c1-26-15-7-6-12(10-13(15)21)11-27-20(25)18-17(22-8-9-23-18)19-24-14-4-2-3-5-16(14)28-19/h2-10H,11H2,1H3
InChIKeyGCLATSGPSYUSBJ-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.26
Rot. Bonds5

About (3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate

(3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate (PubChem CID 18202613) has the molecular formula C20H14FN3O3S and a molecular weight of 395.42 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
PubChem CID18202613
Molecular FormulaC20H14FN3O3S
Molecular Weight395.42 g/mol
Exact Mass395.07
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
SMILESCOc1ccc(COC(=O)c2nccnc2-c2nc3ccccc3s2)cc1F
InChIInChI=1S/C20H14FN3O3S/c1-26-15-7-6-12(10-13(15)21)11-27-20(25)18-17(22-8-9-23-18)19-24-14-4-2-3-5-16(14)28-19/h2-10H,11H2,1H3
InChIKeyGCLATSGPSYUSBJ-UHFFFAOYSA-N
XLogP4.26
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate (CID 18202613) is (3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate is COc1ccc(COC(=O)c2nccnc2-c2nc3ccccc3s2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The InChIKey is GCLATSGPSYUSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3S/c1-26-15-7-6-12(10-13(15)21)11-27-20(25)18-17(22-8-9-23-18)19-24-14-4-2-3-5-16(14)28-19/h2-10H,11H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
(3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 18202613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).