[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate

C18H15FN2O2S2 — CID 71796027

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OC1CN(c2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C18H15FN2O2S2/c1-24-15-5-3-2-4-13(15)17(22)23-12-9-21(10-12)18-20-14-7-6-11(19)8-16(14)25-18/h2-8,12H,9-10H2,1H3
InChIKeyOIGJBHWQTVWUSA-UHFFFAOYSA-N
MW374.46 g/mol
LogP4.20
Rot. Bonds4

About [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate (PubChem CID 71796027) has the molecular formula C18H15FN2O2S2 and a molecular weight of 374.46 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate
PubChem CID71796027
Molecular FormulaC18H15FN2O2S2
Molecular Weight374.46 g/mol
Exact Mass374.06
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OC1CN(c2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C18H15FN2O2S2/c1-24-15-5-3-2-4-13(15)17(22)23-12-9-21(10-12)18-20-14-7-6-11(19)8-16(14)25-18/h2-8,12H,9-10H2,1H3
InChIKeyOIGJBHWQTVWUSA-UHFFFAOYSA-N
XLogP4.20
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate (CID 71796027) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OC1CN(c2nc3ccc(F)cc3s2)C1.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate?
The InChIKey is OIGJBHWQTVWUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2S2/c1-24-15-5-3-2-4-13(15)17(22)23-12-9-21(10-12)18-20-14-7-6-11(19)8-16(14)25-18/h2-8,12H,9-10H2,1H3.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate has a molecular weight of 374.46 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 71796027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).