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

C14H11F2N5O2S — CID 71800402

IUPAC[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyltriazole-4-carboxylate
SMILESCn1cc(C(=O)OC2CN(c3nc4c(F)cc(F)cc4s3)C2)nn1
InChIInChI=1S/C14H11F2N5O2S/c1-20-6-10(18-19-20)13(22)23-8-4-21(5-8)14-17-12-9(16)2-7(15)3-11(12)24-14/h2-3,6,8H,4-5H2,1H3
InChIKeyARRVOLBGGJTRDO-UHFFFAOYSA-N
MW351.34 g/mol
LogP1.75
Rot. Bonds3

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

[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyltriazole-4-carboxylate (PubChem CID 71800402) has the molecular formula C14H11F2N5O2S and a molecular weight of 351.34 g/mol. Its IUPAC name is [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyltriazole-4-carboxylate
PubChem CID71800402
Molecular FormulaC14H11F2N5O2S
Molecular Weight351.34 g/mol
Exact Mass351.06
IUPAC Name[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyltriazole-4-carboxylate
SMILESCn1cc(C(=O)OC2CN(c3nc4c(F)cc(F)cc4s3)C2)nn1
InChIInChI=1S/C14H11F2N5O2S/c1-20-6-10(18-19-20)13(22)23-8-4-21(5-8)14-17-12-9(16)2-7(15)3-11(12)24-14/h2-3,6,8H,4-5H2,1H3
InChIKeyARRVOLBGGJTRDO-UHFFFAOYSA-N
XLogP1.75
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 51.75
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] 1-methyltriazole-4-carboxylate?
The IUPAC name of [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyltriazole-4-carboxylate (CID 71800402) is [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyltriazole-4-carboxylate.
What is the SMILES notation for [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyltriazole-4-carboxylate?
The canonical SMILES for [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyltriazole-4-carboxylate is Cn1cc(C(=O)OC2CN(c3nc4c(F)cc(F)cc4s3)C2)nn1.
What is the InChIKey of [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyltriazole-4-carboxylate?
The InChIKey is ARRVOLBGGJTRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5O2S/c1-20-6-10(18-19-20)13(22)23-8-4-21(5-8)14-17-12-9(16)2-7(15)3-11(12)24-14/h2-3,6,8H,4-5H2,1H3.
What are the key properties of [1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyltriazole-4-carboxylate?
[1-(4,6-difluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 1-methyltriazole-4-carboxylate has a molecular weight of 351.34 g/mol, XLogP of 1.75, 3 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] 1-methyltriazole-4-carboxylate is sourced from PubChem (CID 71800402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).