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

C15H9Cl2FN2O2S2 — CID 90606670

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1cc(Cl)sc1Cl
InChIInChI=1S/C15H9Cl2FN2O2S2/c16-12-4-9(13(17)24-12)14(21)22-8-5-20(6-8)15-19-10-2-1-7(18)3-11(10)23-15/h1-4,8H,5-6H2
InChIKeyCGUKFURGYZRULO-UHFFFAOYSA-N
MW403.29 g/mol
LogP4.85
Rot. Bonds3

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

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate (PubChem CID 90606670) has the molecular formula C15H9Cl2FN2O2S2 and a molecular weight of 403.29 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate
PubChem CID90606670
Molecular FormulaC15H9Cl2FN2O2S2
Molecular Weight403.29 g/mol
Exact Mass401.95
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1cc(Cl)sc1Cl
InChIInChI=1S/C15H9Cl2FN2O2S2/c16-12-4-9(13(17)24-12)14(21)22-8-5-20(6-8)15-19-10-2-1-7(18)3-11(10)23-15/h1-4,8H,5-6H2
InChIKeyCGUKFURGYZRULO-UHFFFAOYSA-N
XLogP4.85
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate
CID 90606575
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate
CID 90606557
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-bromobenzoate
CID 90606572
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] cyclopropanecarboxylate
CID 90606531
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)acetate
CID 90606614
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate
CID 90606563
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrothiophene-2-carboxylate
CID 90606662
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 90606624
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate
CID 90606698
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate
CID 90606673
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(diethylsulfamoyl)benzoate
CID 90606623
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate
CID 90606596

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate (CID 90606670) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate is O=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1cc(Cl)sc1Cl.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate?
The InChIKey is CGUKFURGYZRULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2FN2O2S2/c16-12-4-9(13(17)24-12)14(21)22-8-5-20(6-8)15-19-10-2-1-7(18)3-11(10)23-15/h1-4,8H,5-6H2.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate has a molecular weight of 403.29 g/mol, XLogP of 4.85, 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] 2,5-dichlorothiophene-3-carboxylate is sourced from PubChem (CID 90606670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).