[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C21H16FN3O4S — CID 71796037

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C21H16FN3O4S/c22-13-4-5-16-17(9-13)30-21(23-16)24-10-15(11-24)29-20(28)12-2-1-3-14(8-12)25-18(26)6-7-19(25)27/h1-5,8-9,15H,6-7,10-11H2
InChIKeyNTUYPEBCMCULDJ-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.13
Rot. Bonds4

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

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 71796037) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID71796037
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C21H16FN3O4S/c22-13-4-5-16-17(9-13)30-21(23-16)24-10-15(11-24)29-20(28)12-2-1-3-14(8-12)25-18(26)6-7-19(25)27/h1-5,8-9,15H,6-7,10-11H2
InChIKeyNTUYPEBCMCULDJ-UHFFFAOYSA-N
XLogP3.13
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 71796037) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is O=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is NTUYPEBCMCULDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c22-13-4-5-16-17(9-13)30-21(23-16)24-10-15(11-24)29-20(28)12-2-1-3-14(8-12)25-18(26)6-7-19(25)27/h1-5,8-9,15H,6-7,10-11H2.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 425.44 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 71796037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).