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

C18H11F5N2O2S — CID 71800409

IUPAC[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2,4-difluorobenzoate
SMILESO=C(OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1)c1ccc(F)cc1F
InChIInChI=1S/C18H11F5N2O2S/c19-9-4-5-11(13(20)6-9)16(26)27-10-7-25(8-10)17-24-15-12(18(21,22)23)2-1-3-14(15)28-17/h1-6,10H,7-8H2
InChIKeyACOPLRRLTIBBLQ-UHFFFAOYSA-N
MW414.36 g/mol
LogP4.64
Rot. Bonds3

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

[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2,4-difluorobenzoate (PubChem CID 71800409) has the molecular formula C18H11F5N2O2S and a molecular weight of 414.36 g/mol. Its IUPAC name is [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2,4-difluorobenzoate
PubChem CID71800409
Molecular FormulaC18H11F5N2O2S
Molecular Weight414.36 g/mol
Exact Mass414.05
IUPAC Name[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2,4-difluorobenzoate
SMILESO=C(OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1)c1ccc(F)cc1F
InChIInChI=1S/C18H11F5N2O2S/c19-9-4-5-11(13(20)6-9)16(26)27-10-7-25(8-10)17-24-15-12(18(21,22)23)2-1-3-14(15)28-17/h1-6,10H,7-8H2
InChIKeyACOPLRRLTIBBLQ-UHFFFAOYSA-N
XLogP4.64
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2,4-difluorobenzoate?
The IUPAC name of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2,4-difluorobenzoate (CID 71800409) is [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2,4-difluorobenzoate.
What is the SMILES notation for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2,4-difluorobenzoate?
The canonical SMILES for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2,4-difluorobenzoate is O=C(OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1)c1ccc(F)cc1F.
What is the InChIKey of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2,4-difluorobenzoate?
The InChIKey is ACOPLRRLTIBBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N2O2S/c19-9-4-5-11(13(20)6-9)16(26)27-10-7-25(8-10)17-24-15-12(18(21,22)23)2-1-3-14(15)28-17/h1-6,10H,7-8H2.
What are the key properties of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2,4-difluorobenzoate?
[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2,4-difluorobenzoate has a molecular weight of 414.36 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2,4-difluorobenzoate is sourced from PubChem (CID 71800409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).