[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate

C17H12F3N3O2S — CID 71800410

IUPAC[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate
SMILESO=C(OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1)c1cccnc1
InChIInChI=1S/C17H12F3N3O2S/c18-17(19,20)12-4-1-5-13-14(12)22-16(26-13)23-8-11(9-23)25-15(24)10-3-2-6-21-7-10/h1-7,11H,8-9H2
InChIKeyNLOXBKQJOBGBDS-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.76
Rot. Bonds3

About [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate

[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate (PubChem CID 71800410) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate
PubChem CID71800410
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Name[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate
SMILESO=C(OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1)c1cccnc1
InChIInChI=1S/C17H12F3N3O2S/c18-17(19,20)12-4-1-5-13-14(12)22-16(26-13)23-8-11(9-23)25-15(24)10-3-2-6-21-7-10/h1-7,11H,8-9H2
InChIKeyNLOXBKQJOBGBDS-UHFFFAOYSA-N
XLogP3.76
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate?
The IUPAC name of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate (CID 71800410) is [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate is O=C(OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1)c1cccnc1.
What is the InChIKey of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate?
The InChIKey is NLOXBKQJOBGBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c18-17(19,20)12-4-1-5-13-14(12)22-16(26-13)23-8-11(9-23)25-15(24)10-3-2-6-21-7-10/h1-7,11H,8-9H2.
What are the key properties of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate?
[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate has a molecular weight of 379.36 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 71800410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).