5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate

C18H12FN4O3S- — CID 153428147

IUPAC5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate
SMILES[O-]c1cc(-c2cnc(OC3CC(F)(c4nc5ccccc5s4)C3)cn2)on1
InChIInChI=1S/C18H13FN4O3S/c19-18(17-22-11-3-1-2-4-14(11)27-17)6-10(7-18)25-16-9-20-12(8-21-16)13-5-15(24)23-26-13/h1-5,8-10H,6-7H2,(H,23,24)/p-1
InChIKeyKMXCPKWQBFQNKT-UHFFFAOYSA-M
MW383.38 g/mol
LogP3.22
Rot. Bonds4

About 5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate

5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate (PubChem CID 153428147) has the molecular formula C18H12FN4O3S- and a molecular weight of 383.38 g/mol. Its IUPAC name is 5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate.

Molecular Properties

Compound Name5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate
PubChem CID153428147
Molecular FormulaC18H12FN4O3S-
Molecular Weight383.38 g/mol
Exact Mass383.06
IUPAC Name5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate
SMILES[O-]c1cc(-c2cnc(OC3CC(F)(c4nc5ccccc5s4)C3)cn2)on1
InChIInChI=1S/C18H13FN4O3S/c19-18(17-22-11-3-1-2-4-14(11)27-17)6-10(7-18)25-16-9-20-12(8-21-16)13-5-15(24)23-26-13/h1-5,8-10H,6-7H2,(H,23,24)/p-1
InChIKeyKMXCPKWQBFQNKT-UHFFFAOYSA-M
XLogP3.22
TPSA96.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate?
The IUPAC name of 5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate (CID 153428147) is 5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate.
What is the SMILES notation for 5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate?
The canonical SMILES for 5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate is [O-]c1cc(-c2cnc(OC3CC(F)(c4nc5ccccc5s4)C3)cn2)on1.
What is the InChIKey of 5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate?
The InChIKey is KMXCPKWQBFQNKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13FN4O3S/c19-18(17-22-11-3-1-2-4-14(11)27-17)6-10(7-18)25-16-9-20-12(8-21-16)13-5-15(24)23-26-13/h1-5,8-10H,6-7H2,(H,23,24)/p-1.
What are the key properties of 5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate?
5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate has a molecular weight of 383.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(1,3-benzothiazol-2-yl)-3-fluorocyclobutyl]oxypyrazin-2-yl]-1,2-oxazol-3-olate is sourced from PubChem (CID 153428147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).