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

C19H13F2N5O2S — CID 71800391

IUPAC[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenyltriazole-4-carboxylate
SMILESO=C(OC1CN(c2nc3c(F)cc(F)cc3s2)C1)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C19H13F2N5O2S/c20-11-6-14(21)17-16(7-11)29-19(23-17)25-9-13(10-25)28-18(27)15-8-22-26(24-15)12-4-2-1-3-5-12/h1-8,13H,9-10H2
InChIKeyNWBQAPLYPNCFGQ-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.20
Rot. Bonds4

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

[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenyltriazole-4-carboxylate (PubChem CID 71800391) has the molecular formula C19H13F2N5O2S and a molecular weight of 413.41 g/mol. Its IUPAC name is [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenyltriazole-4-carboxylate
PubChem CID71800391
Molecular FormulaC19H13F2N5O2S
Molecular Weight413.41 g/mol
Exact Mass413.08
IUPAC Name[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenyltriazole-4-carboxylate
SMILESO=C(OC1CN(c2nc3c(F)cc(F)cc3s2)C1)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C19H13F2N5O2S/c20-11-6-14(21)17-16(7-11)29-19(23-17)25-9-13(10-25)28-18(27)15-8-22-26(24-15)12-4-2-1-3-5-12/h1-8,13H,9-10H2
InChIKeyNWBQAPLYPNCFGQ-UHFFFAOYSA-N
XLogP3.20
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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] 2-phenyltriazole-4-carboxylate?
The IUPAC name of [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenyltriazole-4-carboxylate (CID 71800391) is [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenyltriazole-4-carboxylate.
What is the SMILES notation for [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenyltriazole-4-carboxylate?
The canonical SMILES for [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenyltriazole-4-carboxylate is O=C(OC1CN(c2nc3c(F)cc(F)cc3s2)C1)c1cnn(-c2ccccc2)n1.
What is the InChIKey of [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenyltriazole-4-carboxylate?
The InChIKey is NWBQAPLYPNCFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5O2S/c20-11-6-14(21)17-16(7-11)29-19(23-17)25-9-13(10-25)28-18(27)15-8-22-26(24-15)12-4-2-1-3-5-12/h1-8,13H,9-10H2.
What are the key properties of [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenyltriazole-4-carboxylate?
[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenyltriazole-4-carboxylate has a molecular weight of 413.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 71800391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).