[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate

C19H12F2N4O2S — CID 71800400

IUPAC[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate
SMILESO=C(OC1CN(c2nc3c(F)cc(F)cc3s2)C1)c1cnc2ccccc2n1
InChIInChI=1S/C19H12F2N4O2S/c20-10-5-12(21)17-16(6-10)28-19(24-17)25-8-11(9-25)27-18(26)15-7-22-13-3-1-2-4-14(13)23-15/h1-7,11H,8-9H2
InChIKeyOCHUWLBNDNDTGW-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.56
Rot. Bonds3

About [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate

[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate (PubChem CID 71800400) has the molecular formula C19H12F2N4O2S and a molecular weight of 398.39 g/mol. Its IUPAC name is [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate
PubChem CID71800400
Molecular FormulaC19H12F2N4O2S
Molecular Weight398.39 g/mol
Exact Mass398.06
IUPAC Name[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate
SMILESO=C(OC1CN(c2nc3c(F)cc(F)cc3s2)C1)c1cnc2ccccc2n1
InChIInChI=1S/C19H12F2N4O2S/c20-10-5-12(21)17-16(6-10)28-19(24-17)25-8-11(9-25)27-18(26)15-7-22-13-3-1-2-4-14(13)23-15/h1-7,11H,8-9H2
InChIKeyOCHUWLBNDNDTGW-UHFFFAOYSA-N
XLogP3.56
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate?
The IUPAC name of [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate (CID 71800400) is [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate is O=C(OC1CN(c2nc3c(F)cc(F)cc3s2)C1)c1cnc2ccccc2n1.
What is the InChIKey of [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate?
The InChIKey is OCHUWLBNDNDTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4O2S/c20-10-5-12(21)17-16(6-10)28-19(24-17)25-8-11(9-25)27-18(26)15-7-22-13-3-1-2-4-14(13)23-15/h1-7,11H,8-9H2.
What are the key properties of [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate?
[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate has a molecular weight of 398.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 71800400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).