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

C16H11F3N4O2S — CID 71800413

IUPAC[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyrazine-2-carboxylate
SMILESO=C(OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1)c1cnccn1
InChIInChI=1S/C16H11F3N4O2S/c17-16(18,19)10-2-1-3-12-13(10)22-15(26-12)23-7-9(8-23)25-14(24)11-6-20-4-5-21-11/h1-6,9H,7-8H2
InChIKeyYHGAIQZFNVVKNX-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.15
Rot. Bonds3

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

[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyrazine-2-carboxylate (PubChem CID 71800413) has the molecular formula C16H11F3N4O2S and a molecular weight of 380.35 g/mol. Its IUPAC name is [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyrazine-2-carboxylate
PubChem CID71800413
Molecular FormulaC16H11F3N4O2S
Molecular Weight380.35 g/mol
Exact Mass380.06
IUPAC Name[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyrazine-2-carboxylate
SMILESO=C(OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1)c1cnccn1
InChIInChI=1S/C16H11F3N4O2S/c17-16(18,19)10-2-1-3-12-13(10)22-15(26-12)23-7-9(8-23)25-14(24)11-6-20-4-5-21-11/h1-6,9H,7-8H2
InChIKeyYHGAIQZFNVVKNX-UHFFFAOYSA-N
XLogP3.15
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 71796030
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Frequently Asked Questions

What is the IUPAC name of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyrazine-2-carboxylate?
The IUPAC name of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyrazine-2-carboxylate (CID 71800413) is [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyrazine-2-carboxylate.
What is the SMILES notation for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyrazine-2-carboxylate?
The canonical SMILES for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyrazine-2-carboxylate is O=C(OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1)c1cnccn1.
What is the InChIKey of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyrazine-2-carboxylate?
The InChIKey is YHGAIQZFNVVKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2S/c17-16(18,19)10-2-1-3-12-13(10)22-15(26-12)23-7-9(8-23)25-14(24)11-6-20-4-5-21-11/h1-6,9H,7-8H2.
What are the key properties of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyrazine-2-carboxylate?
[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyrazine-2-carboxylate has a molecular weight of 380.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] pyrazine-2-carboxylate is sourced from PubChem (CID 71800413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).