[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate

C15H10BrFN2O2S2 — CID 71796035

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccc(Br)s1
InChIInChI=1S/C15H10BrFN2O2S2/c16-13-4-3-11(22-13)14(20)21-9-6-19(7-9)15-18-10-2-1-8(17)5-12(10)23-15/h1-5,9H,6-7H2
InChIKeyJWZAHSWSDMOPBX-UHFFFAOYSA-N
MW413.29 g/mol
LogP4.30
Rot. Bonds3

About [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate (PubChem CID 71796035) has the molecular formula C15H10BrFN2O2S2 and a molecular weight of 413.29 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate
PubChem CID71796035
Molecular FormulaC15H10BrFN2O2S2
Molecular Weight413.29 g/mol
Exact Mass411.94
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccc(Br)s1
InChIInChI=1S/C15H10BrFN2O2S2/c16-13-4-3-11(22-13)14(20)21-9-6-19(7-9)15-18-10-2-1-8(17)5-12(10)23-15/h1-5,9H,6-7H2
InChIKeyJWZAHSWSDMOPBX-UHFFFAOYSA-N
XLogP4.30
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate (CID 71796035) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate is O=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccc(Br)s1.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate?
The InChIKey is JWZAHSWSDMOPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2O2S2/c16-13-4-3-11(22-13)14(20)21-9-6-19(7-9)15-18-10-2-1-8(17)5-12(10)23-15/h1-5,9H,6-7H2.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-bromothiophene-2-carboxylate has a molecular weight of 413.29 g/mol, XLogP of 4.30, 3 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] 5-bromothiophene-2-carboxylate is sourced from PubChem (CID 71796035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).